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/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H61-edd05807/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -397.040247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.040247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.241434 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.524 local terms energy: -102.498272 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 10.201 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -406.618563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.618563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896363 (E_RNA) where: Base-Base interactions energy: -291.983 where: short stacking energy: -108.233 Base-Backbone interact. energy: -1.981 local terms energy: -129.931784 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 17.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -404.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.864808 (E_RNA) where: Base-Base interactions energy: -308.060 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.320 local terms energy: -114.484571 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 18.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -398.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.814009 (E_RNA) where: Base-Base interactions energy: -295.334 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.551 local terms energy: -116.929333 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574649 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.471 local terms energy: -127.713214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -406.370254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.370254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.454785 (E_RNA) where: Base-Base interactions energy: -300.142 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.711 local terms energy: -123.602405 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 18.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -391.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793303 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.146 local terms energy: -96.684991 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -424.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254002 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.093 local terms energy: -114.599583 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 8.873 (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: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568988 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.019 local terms energy: -132.161136 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422847 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.500 local terms energy: -132.767111 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -436.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.288393 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.637 local terms energy: -125.498577 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -430.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261836 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -133.126 Base-Backbone interact. energy: 2.707 local terms energy: -130.366217 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -409.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.568332 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -124.118 Base-Backbone interact. energy: 3.753 local terms energy: -122.146368 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -481.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000524 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -127.368 Base-Backbone interact. energy: -1.021 local terms energy: -136.954594 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377822 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.386 local terms energy: -133.120739 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -474.943593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740465 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.861 local terms energy: -112.848321 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -432.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.971117 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.526 local terms energy: -112.418243 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -403.545932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.545932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.534753 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.090 local terms energy: -122.229644 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 16.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -423.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.409897 (E_RNA) where: Base-Base interactions energy: -307.347 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.080 local terms energy: -122.983317 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -512.517811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866468 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -138.014 Base-Backbone interact. energy: -1.231 local terms energy: -136.616940 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 5.349 (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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124717 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.550 local terms energy: -128.780185 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -533.278718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559028 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.048 local terms energy: -141.884314 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -443.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.027080 (E_RNA) where: Base-Base interactions energy: -330.582 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.678 local terms energy: -126.102231 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 12.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -484.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660824 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.026 local terms energy: -124.200620 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -403.207152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.207152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.908370 (E_RNA) where: Base-Base interactions energy: -291.065 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.146 local terms energy: -119.697033 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -436.350267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410329 (E_RNA) where: Base-Base interactions energy: -328.588 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.049 local terms energy: -120.773040 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -529.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148484 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.808 local terms energy: -142.799594 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_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: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -532.770925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350000 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -152.299 Base-Backbone interact. energy: -1.249 local terms energy: -131.723458 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -429.826495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.826495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495969 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.031 local terms energy: -126.123701 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936351 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -134.555 Base-Backbone interact. energy: -1.285 local terms energy: -133.985982 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -449.059073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.784584 (E_RNA) where: Base-Base interactions energy: -336.647 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.382 local terms energy: -124.754904 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -437.779972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.779972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.256150 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.429 local terms energy: -121.551092 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -389.671430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.671430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.630858 (E_RNA) where: Base-Base interactions energy: -286.925 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.367 local terms energy: -114.031875 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -540.784431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.784431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150869 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -144.341 Base-Backbone interact. energy: 0.126 local terms energy: -148.799591 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -549.652250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471094 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.491 local terms energy: -154.026816 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.759662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549300 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.425 local terms energy: -138.829979 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -499.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832165 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.031 local terms energy: -135.734186 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -423.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.421335 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.804 local terms energy: -120.675832 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 16.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -475.171394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.171394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581623 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -129.788 Base-Backbone interact. energy: -0.122 local terms energy: -137.603932 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -446.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868309 (E_RNA) where: Base-Base interactions energy: -328.508 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.053 local terms energy: -136.454626 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -400.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.455050 (E_RNA) where: Base-Base interactions energy: -298.007 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.172 local terms energy: -105.276472 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135180 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.457 local terms energy: -148.894128 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -557.052295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872904 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.518 local terms energy: -142.239112 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -500.453145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.453145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175735 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.562 local terms energy: -130.553485 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -500.790118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.818755 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.107 local terms energy: -136.504449 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282854 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -133.602 Base-Backbone interact. energy: -1.046 local terms energy: -134.865944 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -497.726041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.726041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.979244 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.075 local terms energy: -126.694364 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -421.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459368 (E_RNA) where: Base-Base interactions energy: -313.336 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.807 local terms energy: -124.316617 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 16.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -470.974915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.217753 (E_RNA) where: Base-Base interactions energy: -348.964 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.420 local terms energy: -126.833240 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 5.243 (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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -414.892074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.892074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.714594 (E_RNA) where: Base-Base interactions energy: -295.249 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.964 local terms energy: -132.961268 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 13.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -563.767061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186112 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -152.703 Base-Backbone interact. energy: 0.140 local terms energy: -161.052284 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -528.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534127 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -149.356 Base-Backbone interact. energy: 0.951 local terms energy: -138.842297 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -506.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499804 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.102 local terms energy: -139.844593 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -491.611950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.611950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.928469 (E_RNA) where: Base-Base interactions energy: -361.208 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.288 local terms energy: -137.433175 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -568.213976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874653 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.268 local terms energy: -152.713411 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -441.008167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.008167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970153 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.972 local terms energy: -119.541629 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -475.325240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.325240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.503069 (E_RNA) where: Base-Base interactions energy: -349.900 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.522 local terms energy: -130.080933 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 5.178 (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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -399.748259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.748259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.462987 (E_RNA) where: Base-Base interactions energy: -309.550 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.439 local terms energy: -110.474087 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 20.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -408.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.856457 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -116.244 Base-Backbone interact. energy: -1.179 local terms energy: -122.591464 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 13.473 (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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -572.688535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114740 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.482 local terms energy: -158.490002 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.084727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696637 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.052 local terms energy: -147.914957 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -525.382223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699338 (E_RNA) where: Base-Base interactions energy: -391.461 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.117 local terms energy: -143.121513 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -518.538942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.538942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051060 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.551 local terms energy: -137.685549 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -576.095731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480071 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.013 local terms energy: -154.796880 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -481.987645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.987645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.986617 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -149.621 Base-Backbone interact. energy: 3.039 local terms energy: -138.891082 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -488.713830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.713830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.782074 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.028 local terms energy: -134.014745 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 4.068 (S_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: 16 Temperature: 1.250000 Total energy: -429.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.540610 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.376 local terms energy: -126.851643 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -408.458170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.458170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.146867 (E_RNA) where: Base-Base interactions energy: -304.487 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.436 local terms energy: -110.223981 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -396.955905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.574454 (E_RNA) where: Base-Base interactions energy: -286.750 where: short stacking energy: -115.861 Base-Backbone interact. energy: -1.501 local terms energy: -127.323856 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 18.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -574.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531683 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.425 local terms energy: -158.803164 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587254 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.313 local terms energy: -139.694664 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.788829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.788829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.633442 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.649 local terms energy: -143.186592 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -583.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561173 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.021 local terms energy: -151.224764 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -505.417842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.417842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.084777 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.530 local terms energy: -135.995532 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -489.203494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624190 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.003 local terms energy: -127.345689 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 3.421 (S_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: 17 Temperature: 1.200000 Total energy: -451.445968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.445968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.318116 (E_RNA) where: Base-Base interactions energy: -332.967 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.633 local terms energy: -124.718500 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -429.993840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.993840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.233976 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.074 local terms energy: -117.418566 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -422.548590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.548590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.732562 (E_RNA) where: Base-Base interactions energy: -311.003 where: short stacking energy: -110.242 Base-Backbone interact. energy: 0.994 local terms energy: -118.723499 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -400.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.311253 (E_RNA) where: Base-Base interactions energy: -300.737 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.516 local terms energy: -120.058138 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 20.379 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -575.200256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827635 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -156.757 Base-Backbone interact. energy: 0.328 local terms energy: -168.404421 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 4.627 (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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -540.707877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268707 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.080 local terms energy: -158.913485 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -587.915386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022064 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.006 local terms energy: -157.956609 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -509.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.620362 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.070 local terms energy: -132.236669 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 11.082 (S_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: 18 Temperature: 1.100000 Total energy: -506.093118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.093118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.787373 (E_RNA) where: Base-Base interactions energy: -377.885 where: short stacking energy: -136.931 Base-Backbone interact. energy: 2.754 local terms energy: -136.655824 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. 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: -473.101718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.101718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.881430 (E_RNA) where: Base-Base interactions energy: -352.288 where: short stacking energy: -135.982 Base-Backbone interact. energy: 0.645 local terms energy: -129.237862 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -436.176423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.176423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.735598 (E_RNA) where: Base-Base interactions energy: -330.797 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.242 local terms energy: -112.836192 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -458.761055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.761055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.566924 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -130.416 Base-Backbone interact. energy: 0.153 local terms energy: -124.850919 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 7.806 (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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -432.149871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.149871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933653 (E_RNA) where: Base-Base interactions energy: -330.871 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.859 local terms energy: -119.203327 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 18.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -389.217649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.938440 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -113.547 Base-Backbone interact. energy: -1.007 local terms energy: -110.462974 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 11.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -578.206008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341100 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.412 local terms energy: -150.571769 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -599.824290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957809 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.002 local terms energy: -167.697554 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -534.769501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293520 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.223 local terms energy: -143.329106 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -526.284194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699568 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -144.873 Base-Backbone interact. energy: -1.152 local terms energy: -142.392960 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -502.264802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.264802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.925378 (E_RNA) where: Base-Base interactions energy: -377.571 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.020 local terms energy: -140.334547 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 15.661 (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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -480.039739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.039739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.873241 (E_RNA) where: Base-Base interactions energy: -350.660 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.240 local terms energy: -134.973201 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -440.112337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.112337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.960223 (E_RNA) where: Base-Base interactions energy: -314.819 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.369 local terms energy: -136.368730 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -445.537951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.692143 (E_RNA) where: Base-Base interactions energy: -331.895 where: short stacking energy: -133.225 Base-Backbone interact. energy: 1.161 local terms energy: -136.958183 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 22.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -452.122492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.122492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.847539 (E_RNA) where: Base-Base interactions energy: -348.049 where: short stacking energy: -125.753 Base-Backbone interact. energy: 1.307 local terms energy: -110.105416 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -383.936363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.936363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.074080 (E_RNA) where: Base-Base interactions energy: -282.277 where: short stacking energy: -99.311 Base-Backbone interact. energy: 0.122 local terms energy: -112.918574 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -604.127686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.478891 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.002 local terms energy: -162.212704 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -578.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974095 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.280 local terms energy: -152.301330 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -528.229379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.229379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.736340 (E_RNA) where: Base-Base interactions energy: -382.166 where: short stacking energy: -143.488 Base-Backbone interact. energy: 0.383 local terms energy: -147.953103 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -521.200129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.200129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244888 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.130 local terms energy: -140.534202 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -475.419938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.953345 (E_RNA) where: Base-Base interactions energy: -350.695 where: short stacking energy: -119.576 Base-Backbone interact. energy: -0.219 local terms energy: -129.039830 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -492.221965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.324049 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.010 local terms energy: -127.948843 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 15.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -454.709578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.709578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.048121 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.823 local terms energy: -118.714340 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -427.105809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.105809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.540049 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.653 local terms energy: -140.413685 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 23.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -457.155358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.155358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118375 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -130.188 Base-Backbone interact. energy: -1.094 local terms energy: -130.206249 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -376.015934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.015934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.041452 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -103.978 Base-Backbone interact. energy: -1.563 local terms energy: -112.190437 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 13.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -607.904796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126411 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.001 local terms energy: -159.858689 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -574.598777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801170 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.379 local terms energy: -147.910638 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.955059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.955059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.276647 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.498 local terms energy: -137.075957 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -529.550087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612498 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.287 local terms energy: -147.957420 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -491.148922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.628355 (E_RNA) where: Base-Base interactions energy: -362.100 where: short stacking energy: -127.825 Base-Backbone interact. energy: -1.966 local terms energy: -131.562449 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -471.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.931723 (E_RNA) where: Base-Base interactions energy: -348.244 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.479 local terms energy: -129.208271 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 6.558 (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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -471.004089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.004089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.417787 (E_RNA) where: Base-Base interactions energy: -353.150 where: short stacking energy: -135.900 Base-Backbone interact. energy: 0.166 local terms energy: -132.433443 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 14.414 (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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -461.317794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.317794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.000834 (E_RNA) where: Base-Base interactions energy: -342.837 where: short stacking energy: -120.825 Base-Backbone interact. energy: -1.293 local terms energy: -121.871563 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. 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: -414.975504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.975504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217345 (E_RNA) where: Base-Base interactions energy: -312.118 where: short stacking energy: -126.929 Base-Backbone interact. energy: -0.731 local terms energy: -127.368730 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 25.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -361.515336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.515336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.172028 (E_RNA) where: Base-Base interactions energy: -266.043 where: short stacking energy: -95.503 Base-Backbone interact. energy: 1.444 local terms energy: -108.573354 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -583.774862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.073502 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.220 local terms energy: -160.868933 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -45.384 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -597.887753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085035 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.161 local terms energy: -158.715741 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -52.081 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -527.541736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.541736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.084443 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.193 local terms energy: -144.127740 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -534.359386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525205 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.254 local terms energy: -152.640676 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -487.871610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.871610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.965948 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -134.053 Base-Backbone interact. energy: 3.323 local terms energy: -129.053293 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -478.412218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.412218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112777 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -130.151 Base-Backbone interact. energy: 2.617 local terms energy: -149.591527 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -477.240751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.240751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.033373 (E_RNA) where: Base-Base interactions energy: -353.973 where: short stacking energy: -135.062 Base-Backbone interact. energy: 0.568 local terms energy: -132.628349 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -446.648843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.648843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.035487 (E_RNA) where: Base-Base interactions energy: -324.421 where: short stacking energy: -137.404 Base-Backbone interact. energy: 0.536 local terms energy: -139.150995 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 16.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -408.843654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.843654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.608227 (E_RNA) where: Base-Base interactions energy: -311.660 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.151 local terms energy: -118.797638 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -349.850502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.850502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.393454 (E_RNA) where: Base-Base interactions energy: -269.205 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.425 local terms energy: -101.763383 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 21.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -587.755545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.755545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315459 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.419 local terms energy: -161.263757 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -608.016784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.016784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285478 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.000 local terms energy: -173.311210 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -50.781 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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -533.190249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.190249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.231456 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.154 local terms energy: -138.628746 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -518.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.646182 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -146.526 Base-Backbone interact. energy: 0.364 local terms energy: -132.887172 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -489.796457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.796457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.919800 (E_RNA) where: Base-Base interactions energy: -356.687 where: short stacking energy: -139.657 Base-Backbone interact. energy: -1.266 local terms energy: -135.966601 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -474.049759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.049759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.732775 (E_RNA) where: Base-Base interactions energy: -344.544 where: short stacking energy: -134.760 Base-Backbone interact. energy: -1.288 local terms energy: -133.900694 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -456.315606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.315606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258395 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -140.835 Base-Backbone interact. energy: -1.239 local terms energy: -110.233330 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -468.962469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.962469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.877560 (E_RNA) where: Base-Base interactions energy: -351.903 where: short stacking energy: -134.254 Base-Backbone interact. energy: 0.429 local terms energy: -128.402977 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 10.915 (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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -406.128804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.128804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.790868 (E_RNA) where: Base-Base interactions energy: -297.092 where: short stacking energy: -120.204 Base-Backbone interact. energy: -1.141 local terms energy: -131.557874 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 23.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -316.806488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.324324 (E_RNA) where: Base-Base interactions energy: -234.368 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.932 local terms energy: -102.023611 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 20.518 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -603.450762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707199 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.003 local terms energy: -168.085065 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -578.945021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043047 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.187 local terms energy: -147.012073 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -534.584766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.584766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548625 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -146.231 Base-Backbone interact. energy: 0.335 local terms energy: -146.842340 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -43.736 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: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -527.432107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.014113 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.104 local terms energy: -138.187801 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -477.392028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.392028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.852746 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -138.379 Base-Backbone interact. energy: -1.058 local terms energy: -137.560086 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -466.992051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.992051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502035 (E_RNA) where: Base-Base interactions energy: -347.226 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.830 local terms energy: -124.445100 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -464.307478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.307478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430739 (E_RNA) where: Base-Base interactions energy: -327.946 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.030 local terms energy: -153.864097 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 17.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -454.029799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.029799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.358329 (E_RNA) where: Base-Base interactions energy: -346.593 where: short stacking energy: -137.609 Base-Backbone interact. energy: 0.078 local terms energy: -115.842932 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 8.329 (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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -397.203575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.203575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.195268 (E_RNA) where: Base-Base interactions energy: -299.993 where: short stacking energy: -124.267 Base-Backbone interact. energy: 0.737 local terms energy: -123.939469 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 25.992 (S_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: 24 Temperature: 1.350000 Total energy: -357.200067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.200067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214478 (E_RNA) where: Base-Base interactions energy: -277.136 where: short stacking energy: -111.313 Base-Backbone interact. energy: 5.981 local terms energy: -103.059053 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 17.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -608.096554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.140188 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.004 local terms energy: -166.398430 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -593.247818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420129 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.653 local terms energy: -162.581098 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -535.391756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.391756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038406 (E_RNA) where: Base-Base interactions energy: -395.740 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.115 local terms energy: -140.183246 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -527.669203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.471946 (E_RNA) where: Base-Base interactions energy: -380.467 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.120 local terms energy: -147.884209 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -489.970709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.970709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160068 (E_RNA) where: Base-Base interactions energy: -364.583 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.812 local terms energy: -135.765282 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 11.189 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -477.662849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.662849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.319465 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.263 local terms energy: -138.531916 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -472.443721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.085296 (E_RNA) where: Base-Base interactions energy: -343.398 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.068 local terms energy: -131.619093 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -471.275131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.275131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.105946 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.327 local terms energy: -135.399684 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -396.115943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.115943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.305896 (E_RNA) where: Base-Base interactions energy: -307.327 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.374 local terms energy: -110.605413 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 22.190 (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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -327.288692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.288692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.453371 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -95.657 Base-Backbone interact. energy: -1.953 local terms energy: -100.315103 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 22.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -595.123389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288645 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.318 local terms energy: -167.332037 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -603.252450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317013 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -164.136562 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.294 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -533.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307818 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.331 local terms energy: -140.536166 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -526.995509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.995509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082749 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -146.026 Base-Backbone interact. energy: 0.236 local terms energy: -148.071567 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -479.113872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.113872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.709776 (E_RNA) where: Base-Base interactions energy: -361.265 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.252 local terms energy: -134.193110 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 16.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -469.762020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.982175 (E_RNA) where: Base-Base interactions energy: -351.390 where: short stacking energy: -134.669 Base-Backbone interact. energy: -0.684 local terms energy: -124.908373 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -474.135260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.360804 (E_RNA) where: Base-Base interactions energy: -353.807 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.077 local terms energy: -125.476207 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -472.814324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.814324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.113725 (E_RNA) where: Base-Base interactions energy: -343.936 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.954 local terms energy: -131.223243 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -385.886242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.886242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.022688 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -117.213 Base-Backbone interact. energy: -1.403 local terms energy: -114.039581 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 25.136 (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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -301.332191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.332191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.479930 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -85.172 Base-Backbone interact. energy: 0.848 local terms energy: -93.432868 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 22.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -596.120306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334416 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.464 local terms energy: -162.802327 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -608.506978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.645110 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.291 local terms energy: -161.719509 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -535.531997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416326 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.497 local terms energy: -143.208521 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 8.884 (S_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: 27 Temperature: 1.050000 Total energy: -530.669843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.510048 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -142.671 Base-Backbone interact. energy: 0.688 local terms energy: -144.515070 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -487.311378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.639037 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -143.256 Base-Backbone interact. energy: 1.396 local terms energy: -146.619837 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 14.328 (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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -478.555503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.555503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.842008 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -132.074 Base-Backbone interact. energy: -1.737 local terms energy: -128.478850 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -35.226 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -490.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.168056 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.441 local terms energy: -141.918023 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -460.347139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.347139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.225349 (E_RNA) where: Base-Base interactions energy: -331.600 where: short stacking energy: -119.935 Base-Backbone interact. energy: 0.800 local terms energy: -132.426314 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -416.578997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.578997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.145776 (E_RNA) where: Base-Base interactions energy: -310.500 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.403 local terms energy: -133.243105 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 27.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -306.733972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.733972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.253586 (E_RNA) where: Base-Base interactions energy: -230.710 where: short stacking energy: -90.738 Base-Backbone interact. energy: 0.181 local terms energy: -94.723958 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 18.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -604.374779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649682 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.004 local terms energy: -166.842571 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -51.431 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -585.938792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105400 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.408 local terms energy: -163.240562 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -545.086219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.086219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628631 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.676 local terms energy: -152.343982 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -518.213823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.213823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.064176 (E_RNA) where: Base-Base interactions energy: -391.644 where: short stacking energy: -144.654 Base-Backbone interact. energy: 0.007 local terms energy: -129.427944 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -488.360972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.360972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.963108 (E_RNA) where: Base-Base interactions energy: -357.508 where: short stacking energy: -137.336 Base-Backbone interact. energy: -1.706 local terms energy: -134.749098 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -469.089945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.089945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920657 (E_RNA) where: Base-Base interactions energy: -344.167 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.439 local terms energy: -137.315106 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 12.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -486.285612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.285612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.990110 (E_RNA) where: Base-Base interactions energy: -349.497 where: short stacking energy: -136.079 Base-Backbone interact. energy: 0.459 local terms energy: -141.952509 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -459.158519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.621835 (E_RNA) where: Base-Base interactions energy: -336.024 where: short stacking energy: -132.579 Base-Backbone interact. energy: 1.918 local terms energy: -127.515809 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -400.725697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.725087 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -126.593 Base-Backbone interact. energy: -2.019 local terms energy: -120.166085 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 28.999 (S_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: 28 Temperature: 1.350000 Total energy: -310.205255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.205255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.507797 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -93.147 Base-Backbone interact. energy: 0.841 local terms energy: -94.951291 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -9.508 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 19.303 (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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -612.742257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.742257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.028790 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.004 local terms energy: -170.572989 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -50.274 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -588.559203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.639177 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.311 local terms energy: -160.806062 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -553.364520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267070 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.717 local terms energy: -156.688313 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -528.703362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.109782 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -142.349 Base-Backbone interact. energy: 1.978 local terms energy: -139.059042 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -494.672668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278545 (E_RNA) where: Base-Base interactions energy: -367.869 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.985 local terms energy: -130.425023 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 4.606 (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: 29 Temperature: 1.150000 Total energy: -492.366174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.366174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.389745 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.913 local terms energy: -123.495420 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -461.942365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.942365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.839277 (E_RNA) where: Base-Base interactions energy: -344.442 where: short stacking energy: -138.554 Base-Backbone interact. energy: 0.246 local terms energy: -130.643461 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 12.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -452.947882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.947882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460467 (E_RNA) where: Base-Base interactions energy: -341.004 where: short stacking energy: -125.306 Base-Backbone interact. energy: 4.219 local terms energy: -119.675273 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 3.513 (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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -393.901702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.901702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.357516 (E_RNA) where: Base-Base interactions energy: -299.410 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.902 local terms energy: -116.045794 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 22.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -311.983611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.983611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.162584 (E_RNA) where: Base-Base interactions energy: -228.021 where: short stacking energy: -87.277 Base-Backbone interact. energy: 0.121 local terms energy: -104.263257 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 20.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.762437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907210 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -171.246862 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.588 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -585.317411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572659 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.226 local terms energy: -149.494695 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -525.911629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.911629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371385 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.797 local terms energy: -145.978527 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -534.323808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.323808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.350207 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -149.500 Base-Backbone interact. energy: 0.051 local terms energy: -141.350724 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -42.899 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -485.036928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.036928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280439 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -125.982 Base-Backbone interact. energy: -2.539 local terms energy: -136.948458 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -487.887667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.887667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.461494 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -130.354 Base-Backbone interact. energy: -1.284 local terms energy: -139.865434 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.254 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -454.988060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.988060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.790930 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.057 local terms energy: -129.003707 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -445.421873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.421873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.205205 (E_RNA) where: Base-Base interactions energy: -338.321 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.137 local terms energy: -123.021063 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 13.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -396.790294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.790294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.347386 (E_RNA) where: Base-Base interactions energy: -299.660 where: short stacking energy: -110.704 Base-Backbone interact. energy: 0.279 local terms energy: -129.966116 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 32.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -306.941400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.941400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.658629 (E_RNA) where: Base-Base interactions energy: -219.278 where: short stacking energy: -87.306 Base-Backbone interact. energy: -0.297 local terms energy: -106.083792 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 18.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -604.805643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872006 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.000 local terms energy: -165.988105 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -590.645274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.645274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936586 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.481 local terms energy: -159.210761 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -522.669930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.669930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.607842 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.861 local terms energy: -147.083474 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -36.736 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -537.940914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.940914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.040247 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.062 local terms energy: -153.391874 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -494.257236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.257236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684340 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.850 local terms energy: -138.511997 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -472.926976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.504071 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -123.347 Base-Backbone interact. energy: 3.845 local terms energy: -127.331171 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 2.577 (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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -491.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.156943 (E_RNA) where: Base-Base interactions energy: -373.811 where: short stacking energy: -134.465 Base-Backbone interact. energy: 5.254 local terms energy: -130.599630 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -465.667174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.543218 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.309 local terms energy: -127.718808 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 13.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -390.755736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.755736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.211127 (E_RNA) where: Base-Base interactions energy: -303.539 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.522 local terms energy: -114.149682 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 27.455 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -317.376830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.376830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.269640 (E_RNA) where: Base-Base interactions energy: -228.124 where: short stacking energy: -82.635 Base-Backbone interact. energy: -0.370 local terms energy: -108.775366 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -605.321852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552344 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.000 local terms energy: -160.814769 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.209 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -585.003761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.003761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207394 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.246 local terms energy: -158.083273 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -550.719721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404561 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -148.711 Base-Backbone interact. energy: 0.086 local terms energy: -147.929121 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -42.251 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -516.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696148 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -134.692 Base-Backbone interact. energy: -1.064 local terms energy: -146.421048 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -494.065574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.065574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.105163 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.866 local terms energy: -135.992680 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -477.722917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.045510 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -130.821 Base-Backbone interact. energy: 0.783 local terms energy: -117.371846 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -467.574008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.574008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.874385 (E_RNA) where: Base-Base interactions energy: -354.057 where: short stacking energy: -142.409 Base-Backbone interact. energy: 0.131 local terms energy: -129.948224 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 16.300 (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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -476.958688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.958688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.245811 (E_RNA) where: Base-Base interactions energy: -352.770 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.520 local terms energy: -130.955803 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 7.287 (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: 32 Temperature: 1.300000 Total energy: -418.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.810221 (E_RNA) where: Base-Base interactions energy: -315.544 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.101 local terms energy: -126.165487 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 22.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -322.062448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.062448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.308058 (E_RNA) where: Base-Base interactions energy: -238.292 where: short stacking energy: -82.593 Base-Backbone interact. energy: -0.709 local terms energy: -95.307007 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 12.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.441796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.441796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530479 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.001 local terms energy: -162.856783 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.793 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -580.697355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849203 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.343 local terms energy: -152.928657 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -555.218186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489501 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.267 local terms energy: -150.841926 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 3.271 (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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -527.465903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.465903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.790222 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.267 local terms energy: -140.458727 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -502.372532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.372532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.044513 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -138.986 Base-Backbone interact. energy: -1.258 local terms energy: -145.528133 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -483.414248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.414248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.982133 (E_RNA) where: Base-Base interactions energy: -354.845 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.899 local terms energy: -129.238653 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -475.384598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.384598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.687620 (E_RNA) where: Base-Base interactions energy: -351.620 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.322 local terms energy: -139.745314 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 16.303 (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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -475.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.120020 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -133.152 Base-Backbone interact. energy: -1.391 local terms energy: -138.882348 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -453.143936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.143936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.421767 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -137.810 Base-Backbone interact. energy: -1.607 local terms energy: -125.691359 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 22.278 (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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -300.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.822444 (E_RNA) where: Base-Base interactions energy: -215.747 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.013 local terms energy: -110.062747 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 25.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -608.660676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.660676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.784437 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.003 local terms energy: -162.278672 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.468 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -576.929149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298583 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.557 local terms energy: -154.020581 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -45.277 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -551.071546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.363817 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -150.019 Base-Backbone interact. energy: -1.157 local terms energy: -150.521252 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -40.961 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: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -527.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104585 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.889 local terms energy: -155.857179 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -505.925499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.235038 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -140.656 Base-Backbone interact. energy: -2.599 local terms energy: -129.625095 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -483.969572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.969572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253784 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.364 local terms energy: -127.723437 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -481.181663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.414320 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.483 local terms energy: -133.996095 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -463.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.358621 (E_RNA) where: Base-Base interactions energy: -351.165 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.514 local terms energy: -127.679611 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 15.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -458.306196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.306196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127028 (E_RNA) where: Base-Base interactions energy: -341.445 where: short stacking energy: -126.865 Base-Backbone interact. energy: -0.681 local terms energy: -137.001629 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 20.821 (S_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: 34 Temperature: 1.350000 Total energy: -332.949256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.949256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312255 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -98.808 Base-Backbone interact. energy: 0.475 local terms energy: -115.861784 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 19.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -598.888427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141270 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.045 local terms energy: -160.629085 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.645 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -584.766486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234560 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.375 local terms energy: -157.389574 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -44.814 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -558.186155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108129 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.502 local terms energy: -155.762708 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -532.288891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710644 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.210 local terms energy: -140.388768 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -518.984645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.984645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.832947 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.911 local terms energy: -131.598240 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -502.469046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.469046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542499 (E_RNA) where: Base-Base interactions energy: -375.201 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.472 local terms energy: -132.869563 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -494.215609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797091 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.785 local terms energy: -130.525209 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -450.204092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.204092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.255716 (E_RNA) where: Base-Base interactions energy: -347.192 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.694 local terms energy: -117.369917 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 15.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -440.321588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.321588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.854109 (E_RNA) where: Base-Base interactions energy: -337.890 where: short stacking energy: -133.669 Base-Backbone interact. energy: 0.286 local terms energy: -126.250235 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 23.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -327.466139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.542396 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -92.476 Base-Backbone interact. energy: 3.021 local terms energy: -94.986783 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 18.076 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -598.319043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442626 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.000 local terms energy: -159.615417 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.236 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -581.690571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.845494 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.260 local terms energy: -161.008233 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -564.689021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687907 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.456 local terms energy: -152.343512 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -44.410 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -523.641394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.153339 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.062 local terms energy: -138.632751 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -519.407450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.407450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.001124 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -139.909 Base-Backbone interact. energy: -1.976 local terms energy: -138.123853 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -485.424491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.346842 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.276 local terms energy: -126.508686 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 7.922 (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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -466.778301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.910949 (E_RNA) where: Base-Base interactions energy: -358.295 where: short stacking energy: -142.780 Base-Backbone interact. energy: -1.303 local terms energy: -121.312090 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 14.133 (S_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: 36 Temperature: 1.250000 Total energy: -445.772705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.610837 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -121.664 Base-Backbone interact. energy: 0.531 local terms energy: -120.064924 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -442.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.077236 (E_RNA) where: Base-Base interactions energy: -339.858 where: short stacking energy: -129.385 Base-Backbone interact. energy: 1.190 local terms energy: -125.409013 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 21.671 (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: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -412.645138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.645138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.339544 (E_RNA) where: Base-Base interactions energy: -310.269 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.522 local terms energy: -121.118841 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 18.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -595.405761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480212 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -160.308247 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.687 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -585.259226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291301 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.273 local terms energy: -160.179281 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -562.633072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904802 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.425 local terms energy: -138.169346 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -44.734 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -532.001335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.695240 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -146.950 Base-Backbone interact. energy: 1.415 local terms energy: -142.088475 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -507.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988613 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -148.103 Base-Backbone interact. energy: 2.533 local terms energy: -123.687362 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -475.228367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.228367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.468620 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -138.854 Base-Backbone interact. energy: 3.291 local terms energy: -136.209831 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 9.240 (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: 37 Temperature: 1.200000 Total energy: -476.251670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.251670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.467506 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.781 local terms energy: -120.656291 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -451.368518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.368518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.326260 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.798 local terms energy: -127.105329 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 26.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -438.623581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.623581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235658 (E_RNA) where: Base-Base interactions energy: -326.808 where: short stacking energy: -119.107 Base-Backbone interact. energy: 0.272 local terms energy: -113.699610 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -432.555513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.555513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.199617 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -128.009 Base-Backbone interact. energy: 0.751 local terms energy: -124.093368 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -601.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903200 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.714121 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.099 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -586.946580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999470 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.292 local terms energy: -149.497333 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -44.652 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -569.795549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878367 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.966 local terms energy: -144.319910 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.874 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: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -534.896021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770722 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.626 local terms energy: -143.699273 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -491.692341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.692341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555622 (E_RNA) where: Base-Base interactions energy: -370.602 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.019 local terms energy: -126.934364 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -480.789843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.789843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.673510 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.827 local terms energy: -130.314959 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 7.884 (S_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: 38 Temperature: 1.200000 Total energy: -475.819336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.819336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.581980 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.565 local terms energy: -130.505309 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 16.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -438.989311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.989311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.193040 (E_RNA) where: Base-Base interactions energy: -334.230 where: short stacking energy: -125.711 Base-Backbone interact. energy: 1.563 local terms energy: -129.526240 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 23.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -474.227357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.227357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.030037 (E_RNA) where: Base-Base interactions energy: -355.627 where: short stacking energy: -128.423 Base-Backbone interact. energy: 2.230 local terms energy: -122.633784 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -440.096943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.197589 (E_RNA) where: Base-Base interactions energy: -338.812 where: short stacking energy: -122.060 Base-Backbone interact. energy: 0.075 local terms energy: -112.290481 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -600.154167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366693 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.004 local terms energy: -160.828862 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -48.688 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -585.280917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590909 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.473 local terms energy: -155.463628 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -568.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987359 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.023 local terms energy: -152.417522 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -43.921 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -531.198012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.198012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.151972 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -142.817 Base-Backbone interact. energy: 0.027 local terms energy: -139.558277 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -486.657325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.657325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280365 (E_RNA) where: Base-Base interactions energy: -360.197 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.484 local terms energy: -132.995511 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -514.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810989 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.919 local terms energy: -133.943553 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -472.651293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929166 (E_RNA) where: Base-Base interactions energy: -352.497 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.819 local terms energy: -129.613979 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 10.278 (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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -471.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730161 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -121.268 Base-Backbone interact. energy: 0.823 local terms energy: -121.682637 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -405.887587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.887587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.155541 (E_RNA) where: Base-Base interactions energy: -308.468 where: short stacking energy: -119.968 Base-Backbone interact. energy: 0.450 local terms energy: -121.137549 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 23.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -456.162648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.162648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.609305 (E_RNA) where: Base-Base interactions energy: -340.241 where: short stacking energy: -129.590 Base-Backbone interact. energy: 2.227 local terms energy: -131.595253 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 13.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -599.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816213 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.041 local terms energy: -160.604949 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -48.856 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -583.760773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929957 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.201 local terms energy: -162.713282 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.075 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -538.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931265 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -146.947 Base-Backbone interact. energy: 0.422 local terms energy: -144.863720 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -567.773537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124918 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.270 local terms energy: -149.141267 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -45.501 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -526.677617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.082544 (E_RNA) where: Base-Base interactions energy: -391.973 where: short stacking energy: -154.844 Base-Backbone interact. energy: 1.013 local terms energy: -138.122466 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -489.323766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.323766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.255394 (E_RNA) where: Base-Base interactions energy: -358.201 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.799 local terms energy: -135.254993 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 4.932 (S_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: 40 Temperature: 1.200000 Total energy: -489.268231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.495186 (E_RNA) where: Base-Base interactions energy: -363.009 where: short stacking energy: -137.067 Base-Backbone interact. energy: 0.700 local terms energy: -128.186790 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -35.369 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -446.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348475 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -128.239 Base-Backbone interact. energy: 0.323 local terms energy: -128.152901 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 10.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -446.130980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.130980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.198894 (E_RNA) where: Base-Base interactions energy: -326.284 where: short stacking energy: -125.592 Base-Backbone interact. energy: 0.624 local terms energy: -131.539512 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -393.725974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.725974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.986124 (E_RNA) where: Base-Base interactions energy: -312.118 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.790 local terms energy: -107.077782 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 26.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -607.435094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.435094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681094 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.002 local terms energy: -160.648653 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.106 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.200223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.239807 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.197 local terms energy: -146.506840 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -539.839519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840287 (E_RNA) where: Base-Base interactions energy: -390.380 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.381 local terms energy: -150.079438 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -568.761829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901619 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.379 local terms energy: -155.721743 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -528.657779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.657779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621333 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.381 local terms energy: -141.414385 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -499.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912990 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -134.480 Base-Backbone interact. energy: 1.041 local terms energy: -136.199084 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -476.232690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.232690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.700458 (E_RNA) where: Base-Base interactions energy: -358.382 where: short stacking energy: -127.768 Base-Backbone interact. energy: 0.466 local terms energy: -125.784094 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -448.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.469299 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -126.631 Base-Backbone interact. energy: 2.933 local terms energy: -136.927420 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -495.257231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.257231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.978460 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -126.409 Base-Backbone interact. energy: 1.234 local terms energy: -137.053034 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -381.052151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.052151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.391403 (E_RNA) where: Base-Base interactions energy: -295.082 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.381 local terms energy: -113.929117 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 28.339 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -606.140063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.140063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239435 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.000 local terms energy: -154.330201 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -48.709 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -579.745036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902995 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.126 local terms energy: -149.539544 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -45.204 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -588.077805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144969 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -163.955 Base-Backbone interact. energy: 3.621 local terms energy: -161.031580 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.645 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -530.375989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.375989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.956659 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -152.931 Base-Backbone interact. energy: 3.301 local terms energy: -135.987676 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -524.195449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.195449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.701383 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -146.962 Base-Backbone interact. energy: -0.967 local terms energy: -145.502311 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -497.921134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.187916 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -134.439 Base-Backbone interact. energy: 0.550 local terms energy: -130.525999 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -479.137537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.137537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.775350 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.965 local terms energy: -125.380404 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -445.625186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.625186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.455577 (E_RNA) where: Base-Base interactions energy: -334.381 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.503 local terms energy: -125.571392 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 14.830 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -482.162274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.162274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.410194 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -134.692 Base-Backbone interact. energy: 0.491 local terms energy: -119.829635 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -393.789581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.789581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.628979 (E_RNA) where: Base-Base interactions energy: -299.852 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.513 local terms energy: -128.263533 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 34.839 (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: 43 Temperature: 0.900000 Total energy: -597.130731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.508667 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.005 local terms energy: -158.894683 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -584.343131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686216 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.624 local terms energy: -155.952453 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.656 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -579.017278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841160 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.317 local terms energy: -151.656014 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -44.021 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -526.154187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.154187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637031 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.555 local terms energy: -140.939149 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -518.634608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.634608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.765565 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -132.205 Base-Backbone interact. energy: -0.235 local terms energy: -147.376145 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -493.854120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.854120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.231844 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -129.605 Base-Backbone interact. energy: 2.682 local terms energy: -136.479329 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 2.378 (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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -482.200942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.200942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344982 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.573 local terms energy: -129.818605 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -460.936087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.936087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.304304 (E_RNA) where: Base-Base interactions energy: -339.041 where: short stacking energy: -136.690 Base-Backbone interact. energy: -1.394 local terms energy: -134.869640 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 14.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -489.009508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.009508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.295002 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.520 local terms energy: -122.297195 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -365.945833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.138771 (E_RNA) where: Base-Base interactions energy: -289.813 where: short stacking energy: -117.388 Base-Backbone interact. energy: 3.427 local terms energy: -112.752596 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 33.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -580.638108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678133 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -158.422 Base-Backbone interact. energy: 0.071 local terms energy: -154.376979 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -597.416743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657828 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.001 local terms energy: -158.781667 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -573.548075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682992 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.095 local terms energy: -153.898361 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -47.606 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -532.207730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.207730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443190 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -142.181 Base-Backbone interact. energy: 0.349 local terms energy: -132.152722 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -511.827421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.605651 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -131.508 Base-Backbone interact. energy: 0.576 local terms energy: -142.987070 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -511.127452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.612652 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.480 local terms energy: -135.456728 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -450.871016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.871016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.636425 (E_RNA) where: Base-Base interactions energy: -344.795 where: short stacking energy: -133.465 Base-Backbone interact. energy: -1.118 local terms energy: -117.723279 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -469.305402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.305402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.128569 (E_RNA) where: Base-Base interactions energy: -349.132 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.081 local terms energy: -127.914916 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -475.222414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765722 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -137.293 Base-Backbone interact. energy: -1.047 local terms energy: -120.765014 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -377.970326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.410061 (E_RNA) where: Base-Base interactions energy: -285.211 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.412 local terms energy: -108.787885 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 16.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.784262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965427 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.267 local terms energy: -154.261397 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -43.639 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -596.110467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516568 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.000 local terms energy: -159.199825 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -567.363566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728055 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.160 local terms energy: -149.208892 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.412717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.412717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.610157 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.248 local terms energy: -141.132306 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -515.961483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.630928 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -134.939 Base-Backbone interact. energy: 1.266 local terms energy: -133.648007 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.071808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.071808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191723 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.475 local terms energy: -143.733897 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -436.506648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.506648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.798709 (E_RNA) where: Base-Base interactions energy: -321.088 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.348 local terms energy: -126.362865 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -492.027707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.027707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.935016 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -134.818 Base-Backbone interact. energy: 1.822 local terms energy: -127.249725 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -447.315952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.315952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307226 (E_RNA) where: Base-Base interactions energy: -332.147 where: short stacking energy: -129.624 Base-Backbone interact. energy: -0.096 local terms energy: -121.064089 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -386.009094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.009094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.446176 (E_RNA) where: Base-Base interactions energy: -285.842 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.712 local terms energy: -118.892278 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 19.437 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -608.893142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.128038 (E_RNA) where: Base-Base interactions energy: -444.581 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.001 local terms energy: -164.545908 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -585.286247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292058 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.247 local terms energy: -161.200365 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -569.985207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272891 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.061 local terms energy: -152.816095 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -534.745128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870244 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.589 local terms energy: -148.318665 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -522.048203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352921 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.808 local terms energy: -131.986559 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -505.700108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.700108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374760 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -130.864 Base-Backbone interact. energy: 0.945 local terms energy: -139.133448 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -34.597 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -502.262012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.262012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761074 (E_RNA) where: Base-Base interactions energy: -370.512 where: short stacking energy: -140.265 Base-Backbone interact. energy: 2.207 local terms energy: -136.456588 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -419.371375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.371375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567252 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -110.247 Base-Backbone interact. energy: 0.437 local terms energy: -121.234058 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -449.127214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.127214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.482809 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.381 local terms energy: -116.342709 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -378.434743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.434743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.294238 (E_RNA) where: Base-Base interactions energy: -292.096 where: short stacking energy: -111.588 Base-Backbone interact. energy: 0.148 local terms energy: -114.346585 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 27.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -600.980392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288155 (E_RNA) where: Base-Base interactions energy: -447.051 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.009 local terms energy: -154.228461 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -52.170 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -573.885104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964386 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.188 local terms energy: -144.709699 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.023 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -567.237820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.237820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453503 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.358 local terms energy: -150.617056 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -44.296 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -527.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.057672 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -146.868 Base-Backbone interact. energy: 0.836 local terms energy: -139.814060 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -532.982706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.779300 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -148.452 Base-Backbone interact. energy: 0.076 local terms energy: -140.749616 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -504.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.140970 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.108 local terms energy: -136.539862 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -492.226472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.226472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.172138 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.932 local terms energy: -125.384341 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -435.228092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.228092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.921211 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.268 local terms energy: -122.372592 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 11.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -395.573591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.573591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.184913 (E_RNA) where: Base-Base interactions energy: -292.676 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.080 local terms energy: -114.429302 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -372.017784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.017784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.099448 (E_RNA) where: Base-Base interactions energy: -272.286 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.518 local terms energy: -122.294856 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 23.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.126569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207989 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.001 local terms energy: -159.995407 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.472 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -582.184161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.396461 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.071 local terms energy: -154.121624 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -567.674123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879377 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -154.617 Base-Backbone interact. energy: 0.320 local terms energy: -144.010278 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -43.964 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -535.466417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.742496 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.413 local terms energy: -138.358833 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.895778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359579 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.840 local terms energy: -148.916067 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -507.084511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.084511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.916554 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.266 local terms energy: -142.902999 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -508.301973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.301973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.245824 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -134.198 Base-Backbone interact. energy: 0.853 local terms energy: -142.153354 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -449.561613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121374 (E_RNA) where: Base-Base interactions energy: -332.719 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.467 local terms energy: -130.935585 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 14.560 (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: 48 Temperature: 1.300000 Total energy: -411.912263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.912263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.453390 (E_RNA) where: Base-Base interactions energy: -300.859 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.012 local terms energy: -131.581834 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 20.541 (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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -440.633000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.633000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.269880 (E_RNA) where: Base-Base interactions energy: -332.875 where: short stacking energy: -118.801 Base-Backbone interact. energy: -0.422 local terms energy: -114.972425 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -612.126013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.126013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247752 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.122 local terms energy: -169.573880 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -52.495 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -573.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683432 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.178 local terms energy: -154.959636 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -590.017121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128984 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.013 local terms energy: -150.880341 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -534.001953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390131 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -147.406 Base-Backbone interact. energy: 2.063 local terms energy: -145.156993 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -45.697 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -524.588379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.588379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.097689 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -147.255 Base-Backbone interact. energy: 0.575 local terms energy: -140.327007 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -516.571558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.474266 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -140.343 Base-Backbone interact. energy: 2.572 local terms energy: -135.520671 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -507.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963467 (E_RNA) where: Base-Base interactions energy: -369.837 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.933 local terms energy: -138.193477 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -472.682378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.490342 (E_RNA) where: Base-Base interactions energy: -349.345 where: short stacking energy: -126.441 Base-Backbone interact. energy: 0.969 local terms energy: -128.114400 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -406.716039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.716039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.381056 (E_RNA) where: Base-Base interactions energy: -302.372 where: short stacking energy: -121.180 Base-Backbone interact. energy: -1.622 local terms energy: -126.387720 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 23.665 (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: 49 Temperature: 1.350000 Total energy: -425.508209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.508209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828823 (E_RNA) where: Base-Base interactions energy: -315.237 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.392 local terms energy: -117.200079 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.580015 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.011 local terms energy: -171.840584 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.923 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -576.342502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863875 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.430 local terms energy: -158.381316 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -589.173573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387552 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.010 local terms energy: -154.622475 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.312 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -541.540798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923708 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.258 local terms energy: -142.884820 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -531.746524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.746524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108899 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -147.951 Base-Backbone interact. energy: 3.546 local terms energy: -137.724865 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -41.242 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: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -523.702039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.702039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536102 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -141.585 Base-Backbone interact. energy: 2.142 local terms energy: -138.763174 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -506.217018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020544 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.143 local terms energy: -129.209948 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -484.784379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.784379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.636159 (E_RNA) where: Base-Base interactions energy: -357.536 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.388 local terms energy: -131.712182 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 4.852 (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: 50 Temperature: 1.300000 Total energy: -426.137511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.137511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.348721 (E_RNA) where: Base-Base interactions energy: -322.003 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.142 local terms energy: -128.203674 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 24.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -405.588867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.588867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.813827 (E_RNA) where: Base-Base interactions energy: -308.463 where: short stacking energy: -114.735 Base-Backbone interact. energy: -0.744 local terms energy: -104.606301 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -617.576776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.576776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.697369 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.001 local terms energy: -175.098575 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -51.258 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -599.229616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674971 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.001 local terms energy: -160.320367 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.628 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: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -575.185338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.185338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657712 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.318 local terms energy: -152.727759 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -46.147 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -529.416679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186013 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.119 local terms energy: -139.824357 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.631 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -541.487084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862722 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.636 local terms energy: -137.625070 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -513.995777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.995777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414395 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -144.460 Base-Backbone interact. energy: 0.820 local terms energy: -135.673977 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -505.255662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.255662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.878651 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -132.186 Base-Backbone interact. energy: 2.446 local terms energy: -136.862696 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -479.575890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.575890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.014560 (E_RNA) where: Base-Base interactions energy: -359.375 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.336 local terms energy: -125.303572 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -415.441110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.441110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.879765 (E_RNA) where: Base-Base interactions energy: -320.786 where: short stacking energy: -132.639 Base-Backbone interact. energy: 1.601 local terms energy: -120.694831 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 24.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -426.955568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.955568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.427967 (E_RNA) where: Base-Base interactions energy: -311.333 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.542 local terms energy: -121.553336 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -603.912001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.304864 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.002 local terms energy: -166.883751 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030976 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.749687 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -572.358265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768719 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.841 local terms energy: -147.065661 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -537.968712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.184350 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -142.083 Base-Backbone interact. energy: 3.544 local terms energy: -144.434402 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -38.280 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -526.064851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996006 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -151.755 Base-Backbone interact. energy: 0.897 local terms energy: -133.653547 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -538.255316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.360304 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.557 local terms energy: -138.824450 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -471.326674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325553 (E_RNA) where: Base-Base interactions energy: -360.111 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.759 local terms energy: -113.456008 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 2.999 (S_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: 52 Temperature: 1.250000 Total energy: -495.982205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.982205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.753130 (E_RNA) where: Base-Base interactions energy: -370.389 where: short stacking energy: -133.755 Base-Backbone interact. energy: 0.443 local terms energy: -126.807182 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -434.880257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.880257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.395324 (E_RNA) where: Base-Base interactions energy: -313.767 where: short stacking energy: -120.672 Base-Backbone interact. energy: -1.002 local terms energy: -130.625806 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -412.462987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.462987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.905895 (E_RNA) where: Base-Base interactions energy: -312.315 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.522 local terms energy: -121.069150 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 21.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -607.878915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.878915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.082725 (E_RNA) where: Base-Base interactions energy: -444.635 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.004 local terms energy: -163.443309 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -596.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174997 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.000 local terms energy: -160.406306 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -572.830635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.830635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988480 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.249 local terms energy: -146.846840 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -44.721 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -538.739656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169380 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -151.148 Base-Backbone interact. energy: 1.566 local terms energy: -142.583565 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -526.339802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875927 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -143.648 Base-Backbone interact. energy: 0.031 local terms energy: -134.245008 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.618 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -538.837693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729641 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.918 local terms energy: -142.919016 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -476.134049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.134049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987835 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -126.610 Base-Backbone interact. energy: 0.013 local terms energy: -126.955122 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -508.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.285306 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -132.944 Base-Backbone interact. energy: 1.080 local terms energy: -129.195641 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -38.309 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -442.818236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.818236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.239096 (E_RNA) where: Base-Base interactions energy: -323.061 where: short stacking energy: -129.843 Base-Backbone interact. energy: -0.447 local terms energy: -125.731442 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 6.421 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -421.996725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.996725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673888 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.135 local terms energy: -125.070973 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 20.677 (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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -608.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265924 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -175.993 Base-Backbone interact. energy: -0.001 local terms energy: -161.266066 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.538 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -602.115360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315139 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.016 local terms energy: -160.497508 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.620 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -580.779836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120223 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.457 local terms energy: -159.073970 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.508 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -534.367275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.861072 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -145.231 Base-Backbone interact. energy: 1.233 local terms energy: -148.592522 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.048979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012620 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.255 local terms energy: -131.416633 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -554.142494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.142494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.844759 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -166.385 Base-Backbone interact. energy: -1.483 local terms energy: -133.886057 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -483.413177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.413177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352557 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.035 local terms energy: -127.007190 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -488.931840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.931840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448654 (E_RNA) where: Base-Base interactions energy: -355.176 where: short stacking energy: -137.364 Base-Backbone interact. energy: 1.277 local terms energy: -141.549728 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -424.912967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.912967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.768878 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.447 local terms energy: -113.559117 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 19.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -433.364814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.364814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623623 (E_RNA) where: Base-Base interactions energy: -315.280 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.158 local terms energy: -129.186205 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -606.706412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046590 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.123 local terms energy: -168.430878 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -587.348452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.348452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.518930 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.322 local terms energy: -153.897203 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -588.564013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846806 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.003 local terms energy: -154.685757 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.016 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -524.746833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.148960 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.406 local terms energy: -133.458600 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -528.029167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.029167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.324844 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -139.813 Base-Backbone interact. energy: 4.400 local terms energy: -139.425422 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -558.161122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446629 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.295 local terms energy: -149.150688 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -473.886370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.886370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.475198 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.733 local terms energy: -135.556898 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -500.933678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.933678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.172052 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -134.678 Base-Backbone interact. energy: 1.194 local terms energy: -138.290963 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -428.035577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.035577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.200827 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -125.080 Base-Backbone interact. energy: 0.385 local terms energy: -117.569693 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 20.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -434.074990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.074990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.591365 (E_RNA) where: Base-Base interactions energy: -318.030 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.088 local terms energy: -123.473065 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -611.187642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.187642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.334800 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.001 local terms energy: -170.416882 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -580.222893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380874 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.367 local terms energy: -156.702325 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.040 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -530.552989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.552989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.339165 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -139.106 Base-Backbone interact. energy: 1.342 local terms energy: -151.783239 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -574.566890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796483 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.002 local terms energy: -150.582480 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.737 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -567.067056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608610 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.765 local terms energy: -150.556719 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -45.720 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -528.356830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.864701 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -145.987 Base-Backbone interact. energy: 2.386 local terms energy: -136.656265 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.337 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -511.617873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.617873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916927 (E_RNA) where: Base-Base interactions energy: -383.832 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.389 local terms energy: -127.696325 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -36.409 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -468.971887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.971887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148002 (E_RNA) where: Base-Base interactions energy: -350.863 where: short stacking energy: -128.270 Base-Backbone interact. energy: 0.502 local terms energy: -123.787169 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -456.870561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.313395 (E_RNA) where: Base-Base interactions energy: -350.239 where: short stacking energy: -126.880 Base-Backbone interact. energy: 1.617 local terms energy: -119.691461 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 11.443 (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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -435.995686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.995686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.735093 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -132.830 Base-Backbone interact. energy: 0.574 local terms energy: -125.796722 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 20.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -602.539675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795836 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.001 local terms energy: -154.239015 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -51.963 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -577.895057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181284 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.287 local terms energy: -158.145446 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -523.194296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.194296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.566464 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -140.581 Base-Backbone interact. energy: 2.092 local terms energy: -148.248233 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -595.146134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710293 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.156 local terms energy: -159.286297 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -572.316766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.316766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514482 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.399 local terms energy: -147.244415 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -519.019974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.259456 (E_RNA) where: Base-Base interactions energy: -382.336 where: short stacking energy: -137.568 Base-Backbone interact. energy: 4.151 local terms energy: -141.074698 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -498.757886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.751246 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -138.141 Base-Backbone interact. energy: 0.238 local terms energy: -137.292649 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -476.717639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.717639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.708995 (E_RNA) where: Base-Base interactions energy: -341.034 where: short stacking energy: -131.073 Base-Backbone interact. energy: 1.288 local terms energy: -141.962820 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -442.058525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.058525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.926085 (E_RNA) where: Base-Base interactions energy: -345.061 where: short stacking energy: -126.274 Base-Backbone interact. energy: 0.125 local terms energy: -99.989395 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -448.224547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.224547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.400145 (E_RNA) where: Base-Base interactions energy: -350.960 where: short stacking energy: -132.114 Base-Backbone interact. energy: 3.528 local terms energy: -117.968449 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 17.176 (S_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: 58 Temperature: 0.900000 Total energy: -587.230498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397970 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.197 local terms energy: -156.939190 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -608.480568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.584204 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -166.385510 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.935 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -585.597180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021336 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.000 local terms energy: -152.072698 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.149 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -534.094560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.193593 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -137.485 Base-Backbone interact. energy: 0.273 local terms energy: -146.367745 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -567.699189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017695 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.300 local terms energy: -161.347596 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -43.082 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -524.772389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.772389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.619966 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.310 local terms energy: -137.106477 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -518.317060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.011092 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.544 local terms energy: -125.130047 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -481.420826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.712841 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -133.651 Base-Backbone interact. energy: 1.039 local terms energy: -135.778299 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -461.508430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.508430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.499178 (E_RNA) where: Base-Base interactions energy: -344.565 where: short stacking energy: -121.324 Base-Backbone interact. energy: 0.403 local terms energy: -132.337150 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 14.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -412.660883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.660883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.040726 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -118.170 Base-Backbone interact. energy: 0.186 local terms energy: -114.370609 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 12.380 (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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -587.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328948 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.179 local terms energy: -160.842082 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -46.764 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -594.185881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271887 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.239 local terms energy: -154.553550 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.079 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -585.397869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547874 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.477 local terms energy: -145.815406 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -576.927692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260568 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.360 local terms energy: -153.846159 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -45.186 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -519.785568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.785568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.622071 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.949 local terms energy: -130.960683 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -530.202373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.202373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342989 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -142.667 Base-Backbone interact. energy: 0.149 local terms energy: -149.576734 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -519.696776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.426728 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -134.466 Base-Backbone interact. energy: 0.391 local terms energy: -135.330320 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -474.706215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.181095 (E_RNA) where: Base-Base interactions energy: -349.116 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.912 local terms energy: -127.153502 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -443.410461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.835498 (E_RNA) where: Base-Base interactions energy: -339.480 where: short stacking energy: -127.237 Base-Backbone interact. energy: -0.399 local terms energy: -124.215321 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 20.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -444.517727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.517727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616942 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -118.256 Base-Backbone interact. energy: -0.271 local terms energy: -118.855800 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -33.426 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -609.263770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.263770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431528 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.001 local terms energy: -168.856753 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -52.364 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -577.180683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504750 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.113 local terms energy: -152.243977 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -588.932152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330935 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.001 local terms energy: -157.968490 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -562.039643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.039643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693743 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.089 local terms energy: -149.008234 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -539.225561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943007 (E_RNA) where: Base-Base interactions energy: -387.592 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.161 local terms energy: -152.190114 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -508.454610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.454610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084126 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -135.414 Base-Backbone interact. energy: 0.406 local terms energy: -138.954642 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -517.270435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210263 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -135.066 Base-Backbone interact. energy: -1.001 local terms energy: -138.041216 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -478.880017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.880017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.814366 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -136.905 Base-Backbone interact. energy: 4.639 local terms energy: -123.889371 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -456.500431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.500431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.035731 (E_RNA) where: Base-Base interactions energy: -343.667 where: short stacking energy: -128.195 Base-Backbone interact. energy: -2.140 local terms energy: -127.228210 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 16.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -421.789358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.789358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.367210 (E_RNA) where: Base-Base interactions energy: -320.159 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.692 local terms energy: -109.515828 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -614.442287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.442287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.574729 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.000 local terms energy: -169.418691 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -581.002186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096447 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.193 local terms energy: -162.126428 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -47.277 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -590.568682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782965 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.000 local terms energy: -163.400489 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.927 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175435 (E_RNA) where: Base-Base interactions energy: -399.190 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.112 local terms energy: -149.873412 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -560.934861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984282 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.265 local terms energy: -140.119598 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -43.931 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -527.785005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.200159 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -135.246 Base-Backbone interact. energy: 1.147 local terms energy: -144.701301 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.637 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -507.614550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.614550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.530808 (E_RNA) where: Base-Base interactions energy: -371.486 where: short stacking energy: -138.138 Base-Backbone interact. energy: 0.216 local terms energy: -137.260763 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -504.144259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.144259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381902 (E_RNA) where: Base-Base interactions energy: -374.682 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.245 local terms energy: -129.455494 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -35.426 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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -463.609278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.034739 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -137.011 Base-Backbone interact. energy: 1.332 local terms energy: -121.918576 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 16.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -437.000552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.000552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.629941 (E_RNA) where: Base-Base interactions energy: -315.667 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.020 local terms energy: -125.943112 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -615.828744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.828744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.857832 (E_RNA) where: Base-Base interactions energy: -451.123 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.002 local terms energy: -164.732887 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -583.638757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.638757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.713393 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -159.474 Base-Backbone interact. energy: 0.422 local terms energy: -160.875359 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -47.389 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -554.899904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263874 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -157.652 Base-Backbone interact. energy: 0.184 local terms energy: -143.035823 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -589.218909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.218909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.388850 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.042 local terms energy: -159.821764 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -560.428569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783903 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.344 local terms energy: -150.399453 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -530.718035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.718035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.149395 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -147.774 Base-Backbone interact. energy: 0.538 local terms energy: -146.991745 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -510.930351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.603192 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.084 local terms energy: -136.088929 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.684705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.684705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521464 (E_RNA) where: Base-Base interactions energy: -376.159 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.738 local terms energy: -130.624577 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -37.961 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: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -453.039902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.039902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.900757 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -131.719 Base-Backbone interact. energy: 0.165 local terms energy: -120.041800 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -435.008159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.008159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.591802 (E_RNA) where: Base-Base interactions energy: -326.211 where: short stacking energy: -122.142 Base-Backbone interact. energy: 2.570 local terms energy: -118.950790 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -613.093739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.093739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.233580 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.157 local terms energy: -169.640594 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -579.512892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780424 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.088 local terms energy: -151.910802 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -533.201154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572246 (E_RNA) where: Base-Base interactions energy: -388.087 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.331 local terms energy: -147.154526 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 2.371 (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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -588.746094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176954 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.043 local terms energy: -158.118594 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.390 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -558.028690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.028690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460358 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.035 local terms energy: -150.481328 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -509.218571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.218571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398165 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.026 local terms energy: -134.095626 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -526.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.945937 (E_RNA) where: Base-Base interactions energy: -381.626 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.768 local terms energy: -145.552163 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -493.894600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.894600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.420227 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.141 local terms energy: -117.340726 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -450.794972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352526 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -125.469 Base-Backbone interact. energy: -0.485 local terms energy: -119.949604 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 14.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -451.138009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.138009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711350 (E_RNA) where: Base-Base interactions energy: -343.211 where: short stacking energy: -125.128 Base-Backbone interact. energy: 2.193 local terms energy: -113.692893 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -604.453370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735887 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.000 local terms energy: -164.303358 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.965 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -587.284808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.284808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583816 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.080 local terms energy: -160.544411 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -596.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178378 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.022 local terms energy: -161.375579 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.272 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -529.634558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.634558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.108376 (E_RNA) where: Base-Base interactions energy: -383.479 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.413 local terms energy: -147.216600 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -552.976032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.924319 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.341 local terms energy: -143.704849 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -515.778107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.778107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601088 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.082 local terms energy: -137.707554 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -523.687242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.687242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.500565 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -151.530 Base-Backbone interact. energy: 4.975 local terms energy: -127.310995 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -40.803 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -499.571643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.571643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.774360 (E_RNA) where: Base-Base interactions energy: -372.444 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.426 local terms energy: -128.904456 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -470.663793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.663793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.890264 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -127.558 Base-Backbone interact. energy: 0.325 local terms energy: -110.467642 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -447.624240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.624240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.675837 (E_RNA) where: Base-Base interactions energy: -341.021 where: short stacking energy: -131.182 Base-Backbone interact. energy: 0.487 local terms energy: -126.141759 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 19.052 (S_DIST_RNA) chem. 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: -609.852952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.113959 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.744 local terms energy: -165.195159 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.700 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -605.599947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.599947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922141 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.128 local terms energy: -164.347680 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -572.793324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994668 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.199 local terms energy: -154.369288 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -46.279 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: 65 Temperature: 1.050000 Total energy: -573.780299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010358 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.614 local terms energy: -150.408509 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.253 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -523.327234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.327234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.951499 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -145.779 Base-Backbone interact. energy: 0.155 local terms energy: -132.583236 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.645 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -503.905614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.905614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.053306 (E_RNA) where: Base-Base interactions energy: -373.279 where: short stacking energy: -134.928 Base-Backbone interact. energy: -0.380 local terms energy: -131.394355 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -525.534390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.534390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.170902 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -139.892 Base-Backbone interact. energy: 3.993 local terms energy: -134.574804 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -38.637 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -492.224900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.224900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.370366 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.270 local terms energy: -129.559564 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -35.572 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: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -450.994852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.994852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511876 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -127.276 Base-Backbone interact. energy: -0.536 local terms energy: -125.194541 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -451.004784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.004784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.949551 (E_RNA) where: Base-Base interactions energy: -329.744 where: short stacking energy: -118.971 Base-Backbone interact. energy: 2.458 local terms energy: -138.663216 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 14.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.047331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.047331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262749 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.000 local terms energy: -159.964599 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -608.256498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664079 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.002 local terms energy: -171.098294 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -574.139916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366450 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.012 local terms energy: -146.490167 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -568.742038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899755 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.043 local terms energy: -151.725380 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -528.191883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.191883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137178 (E_RNA) where: Base-Base interactions energy: -381.569 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.326 local terms energy: -147.241577 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -511.997392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.997392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484923 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -144.340 Base-Backbone interact. energy: 0.769 local terms energy: -130.958521 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -41.303 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -542.463680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.981841 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.566 local terms energy: -133.294180 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -40.119 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: 66 Temperature: 1.250000 Total energy: -490.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.229135 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -122.354 Base-Backbone interact. energy: 1.974 local terms energy: -137.840725 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -465.706027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.706027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.285767 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -134.992 Base-Backbone interact. energy: 0.848 local terms energy: -121.421566 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 11.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -448.105728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.105728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.959881 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.552 local terms energy: -117.250315 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 3.854 (S_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: 67 Temperature: 0.900000 Total energy: -607.149675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.149675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268210 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.000 local terms energy: -162.877677 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -50.622 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: 67 Temperature: 0.950000 Total energy: -581.314297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405406 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.001 local terms energy: -144.797624 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -594.875658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278452 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.028 local terms energy: -161.101999 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -577.157044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323421 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.252 local terms energy: -155.098698 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -531.941841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.941841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.698231 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -145.521 Base-Backbone interact. energy: 2.458 local terms energy: -146.535186 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -528.420875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.420875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.432937 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -146.465 Base-Backbone interact. energy: -1.062 local terms energy: -139.007758 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -516.250476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.250476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.402096 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -146.108 Base-Backbone interact. energy: 1.456 local terms energy: -130.285447 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -509.690000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581316 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.203 local terms energy: -136.316141 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -466.582791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.582791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.355724 (E_RNA) where: Base-Base interactions energy: -349.100 where: short stacking energy: -126.661 Base-Backbone interact. energy: 0.096 local terms energy: -130.351434 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 12.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -465.197761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.197761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.317077 (E_RNA) where: Base-Base interactions energy: -349.977 where: short stacking energy: -122.379 Base-Backbone interact. energy: -0.655 local terms energy: -117.685233 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -596.137748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148384 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.003 local terms energy: -159.928950 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.889676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016952 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.001 local terms energy: -154.318672 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -592.076471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115345 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.331 local terms energy: -151.489716 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -578.265961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428985 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.170 local terms energy: -146.809426 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -544.044954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741897 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.470 local terms energy: -141.057598 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -516.346522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.345058 (E_RNA) where: Base-Base interactions energy: -375.962 where: short stacking energy: -136.116 Base-Backbone interact. energy: 0.639 local terms energy: -142.021564 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.640350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.640350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.654358 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -142.040 Base-Backbone interact. energy: -1.018 local terms energy: -134.612318 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -488.793358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.793358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.339928 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -132.574 Base-Backbone interact. energy: 0.003 local terms energy: -133.860545 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -503.482257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.482257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.834670 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.369 local terms energy: -129.909927 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -447.582699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.277034 (E_RNA) where: Base-Base interactions energy: -338.547 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.801 local terms energy: -121.928754 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 13.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -597.526340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673771 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.020 local terms energy: -160.480067 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -608.000210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187825 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.003 local terms energy: -166.239579 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.134 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: 69 Temperature: 1.000000 Total energy: -593.273587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516544 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.000 local terms energy: -162.295159 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -567.809038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.809038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305241 (E_RNA) where: Base-Base interactions energy: -408.899 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.189 local terms energy: -159.217301 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -45.037 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -531.067682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.547763 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -145.815 Base-Backbone interact. energy: -1.369 local terms energy: -139.262300 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -497.138736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.138736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975334 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -137.762 Base-Backbone interact. energy: 0.880 local terms energy: -136.232567 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 4.837 (S_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: 69 Temperature: 1.200000 Total energy: -513.632862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.632862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937883 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -131.881 Base-Backbone interact. energy: 1.086 local terms energy: -134.024595 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -40.601 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -499.165000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302486 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.788 local terms energy: -128.508189 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -506.943042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135285 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.356 local terms energy: -125.602334 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -458.059872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.386425 (E_RNA) where: Base-Base interactions energy: -347.019 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.391 local terms energy: -126.976765 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 16.327 (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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -612.697612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.697612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.935231 (E_RNA) where: Base-Base interactions energy: -441.108 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.001 local terms energy: -171.826005 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -52.025 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -602.915233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341979 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.013 local terms energy: -164.227026 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -581.385819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.385819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719444 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.194 local terms energy: -158.011982 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -587.098504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311531 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.002 local terms energy: -161.278772 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -537.067786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247066 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -153.812 Base-Backbone interact. energy: 1.007 local terms energy: -132.258379 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -40.188 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -517.486974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.486974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582860 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.689 local terms energy: -130.114760 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -490.983868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.983868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.374979 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -138.292 Base-Backbone interact. energy: -1.100 local terms energy: -123.660738 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -501.712868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.712868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.535401 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -140.747 Base-Backbone interact. energy: 4.367 local terms energy: -140.056392 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -494.550739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.550739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645050 (E_RNA) where: Base-Base interactions energy: -367.816 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.847 local terms energy: -128.982322 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -454.258371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.258371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468396 (E_RNA) where: Base-Base interactions energy: -335.548 where: short stacking energy: -128.702 Base-Backbone interact. energy: 3.095 local terms energy: -139.015000 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 17.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -613.982344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.982344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261566 (E_RNA) where: Base-Base interactions energy: -448.741 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.001 local terms energy: -165.520065 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.072 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -593.477866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696307 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -161.434618 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.214 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -575.203562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757226 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.198 local terms energy: -161.168821 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -588.522027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826477 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.001 local terms energy: -156.152809 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -543.884776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.884776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681814 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -149.650 Base-Backbone interact. energy: 1.412 local terms energy: -145.756607 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -522.301765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.049941 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -139.077 Base-Backbone interact. energy: 3.540 local terms energy: -140.068628 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -518.817971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.817971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.545478 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.331 local terms energy: -132.729873 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -491.252786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.354969 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.319 local terms energy: -127.355602 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -515.174945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.174945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.900451 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -141.403 Base-Backbone interact. energy: 2.996 local terms energy: -134.085195 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -40.162 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -447.432506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.432506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575067 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -128.091 Base-Backbone interact. energy: 1.267 local terms energy: -115.284433 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 20.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.739787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955857 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.000 local terms energy: -168.921766 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -594.491182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.584956 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.007 local terms energy: -156.320652 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -51.286 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.196867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431909 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.002 local terms energy: -161.386569 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.215 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -561.774294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845236 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.063 local terms energy: -148.556572 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -541.056128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286858 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -154.926 Base-Backbone interact. energy: 0.423 local terms energy: -132.365581 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.009 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: 72 Temperature: 1.150000 Total energy: -510.625587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436454 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -140.972 Base-Backbone interact. energy: 0.250 local terms energy: -129.989254 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -35.134 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -511.681824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.152845 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -137.646 Base-Backbone interact. energy: 0.568 local terms energy: -127.088136 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -497.871848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.871848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858108 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -139.662 Base-Backbone interact. energy: -0.416 local terms energy: -129.028228 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -498.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929962 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -144.150 Base-Backbone interact. energy: 5.270 local terms energy: -122.140984 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -38.109 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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -456.363841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.363841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.330358 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -135.941 Base-Backbone interact. energy: 0.623 local terms energy: -113.760050 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -601.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426204 (E_RNA) where: Base-Base interactions energy: -442.907 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.243 local terms energy: -158.276905 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.159135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311721 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.003 local terms energy: -170.457584 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -600.422932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602619 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.663510 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -558.457999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759384 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.441 local terms energy: -138.639257 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.898 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -556.139905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276052 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.775 local terms energy: -145.721623 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -40.857 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: 73 Temperature: 1.150000 Total energy: -516.906713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975051 (E_RNA) where: Base-Base interactions energy: -387.353 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.168 local terms energy: -131.453949 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -493.262652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.262652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773980 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -140.205 Base-Backbone interact. energy: 0.145 local terms energy: -123.943868 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -492.833067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.833067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.415409 (E_RNA) where: Base-Base interactions energy: -371.416 where: short stacking energy: -137.755 Base-Backbone interact. energy: 0.445 local terms energy: -123.444541 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -494.004497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.004497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.488195 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -130.446 Base-Backbone interact. energy: 6.999 local terms energy: -126.570613 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -37.355 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -471.433336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054135 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -140.351 Base-Backbone interact. energy: 2.898 local terms energy: -119.711145 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 14.621 (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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -608.776229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.776229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.083091 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.003 local terms energy: -168.514681 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.532 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: 74 Temperature: 0.950000 Total energy: -604.803288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895260 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.487 local terms energy: -165.254904 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.152 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: 74 Temperature: 1.000000 Total energy: -597.130181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223220 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.035 local terms energy: -158.814499 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -563.306819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.306819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758760 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.331 local terms energy: -153.926247 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -507.825058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.825058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.040793 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.628 local terms energy: -130.917315 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -36.038 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -535.572171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918953 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -141.722 Base-Backbone interact. energy: 3.100 local terms energy: -139.941868 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -39.656 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: 74 Temperature: 1.200000 Total energy: -507.992402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.992402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.118973 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.170 local terms energy: -132.273375 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -490.331145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.331145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.120293 (E_RNA) where: Base-Base interactions energy: -354.247 where: short stacking energy: -139.578 Base-Backbone interact. energy: 0.028 local terms energy: -137.901922 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -519.169575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.169575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748850 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.516 local terms energy: -129.946933 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -39.186 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -467.361909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.361909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.921448 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -134.360 Base-Backbone interact. energy: 3.233 local terms energy: -127.010820 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 13.560 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.919683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.919683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.182441 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.001 local terms energy: -162.840915 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -47.964 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -596.573712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018246 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.003 local terms energy: -162.598197 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.610 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -594.622916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.853463 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.001 local terms energy: -151.470688 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -537.176110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.597870 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -141.044 Base-Backbone interact. energy: 0.085 local terms energy: -141.445979 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -552.050944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439623 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.201 local terms energy: -132.153592 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -43.473 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -529.597520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.895340 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.241 local terms energy: -134.008286 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -512.649960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.649960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011990 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -138.852 Base-Backbone interact. energy: -1.996 local terms energy: -136.445592 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -526.540236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.281906 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -138.585 Base-Backbone interact. energy: 1.365 local terms energy: -132.378570 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -479.348528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.348528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.779138 (E_RNA) where: Base-Base interactions energy: -355.009 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.097 local terms energy: -127.673259 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 3.431 (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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -460.106154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.106154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421449 (E_RNA) where: Base-Base interactions energy: -356.911 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.743 local terms energy: -114.768218 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 12.315 (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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.252522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.252522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365957 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.000 local terms energy: -172.544198 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -611.013723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.013723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141380 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -175.682 Base-Backbone interact. energy: -0.002 local terms energy: -164.758973 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.961 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -597.129462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.129462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564113 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.001 local terms energy: -157.074628 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -543.042686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732844 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.674 local terms energy: -144.191709 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -39.085 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -552.749021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356067 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.366 local terms energy: -154.545503 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -43.231 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -522.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.711441 (E_RNA) where: Base-Base interactions energy: -393.366 where: short stacking energy: -144.564 Base-Backbone interact. energy: 1.842 local terms energy: -131.187406 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -38.871 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -525.133459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.281830 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -141.464 Base-Backbone interact. energy: -1.283 local terms energy: -127.287197 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -37.410 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -512.976490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.976490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366364 (E_RNA) where: Base-Base interactions energy: -384.398 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.322 local terms energy: -132.647048 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 4.390 (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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.012661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.012661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.387002 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.478 local terms energy: -133.086830 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 14.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -476.053118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.053118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038872 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -136.775 Base-Backbone interact. energy: 1.970 local terms energy: -125.746230 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -618.642178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.642178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083793 (E_RNA) where: Base-Base interactions energy: -456.766 where: short stacking energy: -179.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.316604 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.996 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -606.056029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.210463 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.005 local terms energy: -170.987083 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -604.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.963852 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.001 local terms energy: -162.931941 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.061 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -548.388440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842232 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.965 local terms energy: -149.323159 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -559.363797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571072 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.266 local terms energy: -137.627921 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.964 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -542.805775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.805775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832296 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -153.704 Base-Backbone interact. energy: 3.865 local terms energy: -146.795755 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -520.788715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899753 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -139.300 Base-Backbone interact. energy: 4.285 local terms energy: -137.002976 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -485.609212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008652 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -143.113 Base-Backbone interact. energy: 0.420 local terms energy: -129.236980 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -492.549376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.549376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831000 (E_RNA) where: Base-Base interactions energy: -359.856 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.890 local terms energy: -133.084268 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -466.895877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.895877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.883089 (E_RNA) where: Base-Base interactions energy: -349.330 where: short stacking energy: -132.084 Base-Backbone interact. energy: 1.081 local terms energy: -121.634157 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -619.412942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.412942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.457391 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.001 local terms energy: -170.143898 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -601.989868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296841 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.001 local terms energy: -167.783783 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -551.496282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969797 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.778 local terms energy: -153.892971 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -40.569 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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -593.061521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305033 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.000 local terms energy: -159.216326 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -563.932570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093461 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.261 local terms energy: -151.150517 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.598 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -533.432226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.432226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740868 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -151.160 Base-Backbone interact. energy: -1.094 local terms energy: -136.837798 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -40.783 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -493.415081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.415081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.176598 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -137.747 Base-Backbone interact. energy: 0.471 local terms energy: -139.638384 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 12.762 (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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -522.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.720120 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -138.979 Base-Backbone interact. energy: 2.694 local terms energy: -148.512006 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -463.987997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.113076 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -119.107 Base-Backbone interact. energy: -0.392 local terms energy: -128.436924 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -486.737324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.796441 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.816 local terms energy: -123.805985 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -609.946271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.575912 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -176.242 Base-Backbone interact. energy: -0.001 local terms energy: -166.606593 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -600.810610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032468 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.041 local terms energy: -159.671854 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -548.098972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.098972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525544 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.700 local terms energy: -142.283194 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -587.885444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957997 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -156.949541 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -568.600142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991304 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.204 local terms energy: -156.203496 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -45.910 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -489.516325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.516325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.876226 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.392 local terms energy: -140.945455 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 14.360 (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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -524.568756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.755270 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.809 local terms energy: -133.429961 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -512.014639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.014639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.886634 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.890 local terms energy: -134.893286 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -42.561 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: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -470.216138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.216138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445555 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.181 local terms energy: -129.104455 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 3.229 (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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -486.770117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.770117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375752 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -132.904 Base-Backbone interact. energy: 7.042 local terms energy: -129.422143 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.025697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.719206 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -177.676 Base-Backbone interact. energy: -0.002 local terms energy: -162.872825 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -601.051066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408535 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.003 local terms energy: -161.678765 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -594.627771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914752 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.000 local terms energy: -164.146201 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.056 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -551.818848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.818848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665589 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -144.444 Base-Backbone interact. energy: -2.093 local terms energy: -145.866001 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -564.850760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.386435 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.425 local terms energy: -150.239081 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -492.424299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.424299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829560 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -141.743 Base-Backbone interact. energy: -1.160 local terms energy: -144.176524 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 17.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -517.558369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.558369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.040593 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -146.093 Base-Backbone interact. energy: -1.383 local terms energy: -125.067057 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -504.519847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.038300 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -149.098 Base-Backbone interact. energy: 2.872 local terms energy: -131.648780 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -480.632806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.632806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.954482 (E_RNA) where: Base-Base interactions energy: -362.960 where: short stacking energy: -133.216 Base-Backbone interact. energy: 1.811 local terms energy: -120.806164 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -485.409487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.409487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.349301 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -137.220 Base-Backbone interact. energy: 0.097 local terms energy: -127.569841 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -596.180183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269608 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.280 local terms energy: -163.710439 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.576 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -608.075407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.075407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.398471 (E_RNA) where: Base-Base interactions energy: -446.798 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.000 local terms energy: -161.600317 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -599.429884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793087 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.000 local terms energy: -161.803548 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -568.019656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168049 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.513 local terms energy: -150.697991 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -537.226509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.226509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.597043 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -144.944 Base-Backbone interact. energy: 2.761 local terms energy: -145.077625 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -530.271768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.271768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694255 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.621 local terms energy: -136.930159 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -483.559171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.559171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646246 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.209 local terms energy: -135.069044 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 14.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -509.200056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.200056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.771241 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.802 local terms energy: -129.185989 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -484.672964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.672964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.001917 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -135.726 Base-Backbone interact. energy: -0.457 local terms energy: -126.359189 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -462.080678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.080678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.413758 (E_RNA) where: Base-Base interactions energy: -350.567 where: short stacking energy: -127.406 Base-Backbone interact. energy: 0.188 local terms energy: -114.033999 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 2.333 (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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -614.189462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.189462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.343738 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.001 local terms energy: -178.689144 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.327980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481498 (E_RNA) where: Base-Base interactions energy: -447.292 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.242 local terms energy: -152.947569 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -584.953421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109535 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.001 local terms energy: -152.534309 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -572.670178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034882 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.320 local terms energy: -155.120054 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -530.767981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.098859 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -146.559 Base-Backbone interact. energy: 2.345 local terms energy: -134.841755 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -536.868752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555882 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -145.758 Base-Backbone interact. energy: 3.330 local terms energy: -143.719663 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -498.583075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.331242 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -142.581 Base-Backbone interact. energy: 1.063 local terms energy: -115.289122 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -475.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.065575 (E_RNA) where: Base-Base interactions energy: -360.410 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.638 local terms energy: -127.017364 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -488.122690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.122690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.771539 (E_RNA) where: Base-Base interactions energy: -362.289 where: short stacking energy: -131.519 Base-Backbone interact. energy: 1.808 local terms energy: -129.404951 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -477.552180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.623523 (E_RNA) where: Base-Base interactions energy: -352.828 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.682 local terms energy: -126.113190 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -608.088821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.088821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.168777 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.001 local terms energy: -166.433142 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -595.378930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543309 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.001 local terms energy: -163.551415 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.827799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044378 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.002 local terms energy: -158.749145 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -52.487 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -569.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224743 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.076 local terms energy: -155.051853 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -545.364409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915627 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -152.159 Base-Backbone interact. energy: 1.355 local terms energy: -143.147705 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -40.148 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -535.024888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.754837 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -150.020 Base-Backbone interact. energy: 0.273 local terms energy: -137.946145 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -524.636839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.636839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.548279 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.719 local terms energy: -136.348094 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.976 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -483.257104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.257104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.247208 (E_RNA) where: Base-Base interactions energy: -358.988 where: short stacking energy: -135.487 Base-Backbone interact. energy: -1.015 local terms energy: -139.244649 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 15.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -485.019649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.019649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.075253 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -124.824 Base-Backbone interact. energy: 1.622 local terms energy: -132.515363 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.056 (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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -475.032817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.032817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541360 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -127.947 Base-Backbone interact. energy: -1.203 local terms energy: -126.238009 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 2.509 (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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -596.306263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446821 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.003 local terms energy: -152.543661 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -596.113174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322169 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.046 local terms energy: -157.223312 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.946 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -594.439946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.585612 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -155.803813 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -564.061524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515204 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.330 local terms energy: -159.077798 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -532.507286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784871 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.992 local terms energy: -131.512695 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -532.528419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.528419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.823786 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.164 local terms energy: -141.825740 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -528.639821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.639821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.958921 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -150.398 Base-Backbone interact. energy: 5.113 local terms energy: -142.092651 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -470.798199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.798199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593063 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -139.736 Base-Backbone interact. energy: 1.903 local terms energy: -129.082067 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 12.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -476.847718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511918 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.143 local terms energy: -127.584577 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -481.134473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.134473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.325794 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.288 local terms energy: -120.002966 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -613.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.868065 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.008 local terms energy: -171.964784 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.224 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: 85 Temperature: 0.950000 Total energy: -592.192939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489518 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.594 local terms energy: -157.433748 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -584.160173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532062 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.043 local terms energy: -153.951519 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -566.812247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250288 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.309 local terms energy: -146.801570 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -532.403913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.712341 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.290 local terms energy: -132.847571 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.793 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.546320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663593 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -140.321 Base-Backbone interact. energy: 0.872 local terms energy: -145.537481 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -529.247734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.247734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918553 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.649 local terms energy: -132.981453 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -40.197 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -486.823002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.823002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.999465 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.475 local terms energy: -120.260017 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -449.194759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.194759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.887265 (E_RNA) where: Base-Base interactions energy: -341.963 where: short stacking energy: -127.265 Base-Backbone interact. energy: 7.097 local terms energy: -129.020931 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 14.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -471.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.954001 (E_RNA) where: Base-Base interactions energy: -353.307 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.545 local terms energy: -119.102002 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -612.094227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.094227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.277612 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -176.300 Base-Backbone interact. energy: -0.001 local terms energy: -164.557520 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -600.179363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516395 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.000 local terms energy: -162.398500 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.167 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -577.350160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606870 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.266 local terms energy: -151.035893 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -586.393874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529400 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.009 local terms energy: -156.578025 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -540.023145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.023145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285743 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -140.181 Base-Backbone interact. energy: 0.799 local terms energy: -139.612021 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -546.198751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.198751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749997 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -151.407 Base-Backbone interact. energy: 0.404 local terms energy: -141.525342 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -41.114 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: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -497.424560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.424560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.022397 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -139.573 Base-Backbone interact. energy: 1.312 local terms energy: -141.354624 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 4.598 (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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -504.616981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.616981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.873776 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.065 local terms energy: -131.482773 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -483.152586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.152586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.008187 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.248 local terms energy: -122.156511 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -450.526009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.208878 (E_RNA) where: Base-Base interactions energy: -341.727 where: short stacking energy: -133.259 Base-Backbone interact. energy: 2.336 local terms energy: -125.817620 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 14.683 (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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -613.962028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.962028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.094985 (E_RNA) where: Base-Base interactions energy: -451.944 where: short stacking energy: -177.270 Base-Backbone interact. energy: -0.002 local terms energy: -162.149793 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.004 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -601.186790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482675 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.000 local terms energy: -167.741253 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -571.527418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791462 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.300 local terms energy: -148.866452 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -592.934433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174006 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.002 local terms energy: -158.931425 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.407 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -538.042302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490706 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -147.777 Base-Backbone interact. energy: -1.193 local terms energy: -136.369946 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -42.230 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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -533.812071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.261691 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -150.328 Base-Backbone interact. energy: -1.820 local terms energy: -140.782067 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -40.777 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -506.115715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.550496 (E_RNA) where: Base-Base interactions energy: -379.458 where: short stacking energy: -134.145 Base-Backbone interact. energy: 3.111 local terms energy: -131.204184 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -507.057990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602255 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -146.164 Base-Backbone interact. energy: 0.650 local terms energy: -128.529389 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -496.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.210186 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -138.962 Base-Backbone interact. energy: 1.681 local terms energy: -130.275304 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -35.501 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -433.277954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.277954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.354638 (E_RNA) where: Base-Base interactions energy: -336.434 where: short stacking energy: -129.404 Base-Backbone interact. energy: -0.310 local terms energy: -108.610755 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -610.497823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607695 (E_RNA) where: Base-Base interactions energy: -446.974 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.002 local terms energy: -163.631334 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.046565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.046565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327263 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.002 local terms energy: -154.719631 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -50.360 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -607.190691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355970 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -165.001232 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -573.728981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169152 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.478 local terms energy: -152.055356 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -530.417933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.417933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497292 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -140.525 Base-Backbone interact. energy: -1.260 local terms energy: -138.439268 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -38.898 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -541.924347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055403 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.813 local terms energy: -132.153042 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -527.249846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.249846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.112939 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -139.394 Base-Backbone interact. energy: 2.150 local terms energy: -141.033447 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -490.509330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.675279 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.354 local terms energy: -125.566514 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -496.739121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.739121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.615748 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.352 local terms energy: -121.517467 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -407.064598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.064598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.183335 (E_RNA) where: Base-Base interactions energy: -320.081 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.096 local terms energy: -101.006492 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -612.876761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.436467 (E_RNA) where: Base-Base interactions energy: -447.521 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.157 local terms energy: -165.758887 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -49.281 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -614.683083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.683083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732941 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -177.293 Base-Backbone interact. energy: -0.000 local terms energy: -164.223120 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -49.159 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -602.957195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047382 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.000 local terms energy: -157.969654 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.299 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -546.785552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625257 (E_RNA) where: Base-Base interactions energy: -399.850 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.541 local terms energy: -147.234927 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -564.920912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.982752 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.201 local terms energy: -150.806513 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -547.273564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.622890 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.070 local terms energy: -132.076817 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -523.975477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.975477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.196585 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -148.353 Base-Backbone interact. energy: 0.840 local terms energy: -127.000858 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.696 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: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -508.405538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.275905 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -138.588 Base-Backbone interact. energy: 0.596 local terms energy: -140.739501 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 2.870 (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: 89 Temperature: 1.300000 Total energy: -488.130379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.130379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.185635 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.795 local terms energy: -121.044180 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -422.354582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.354582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.643715 (E_RNA) where: Base-Base interactions energy: -316.973 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.189 local terms energy: -115.481026 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.024565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207606 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.003 local terms energy: -164.486728 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344690 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.576 local terms energy: -158.993368 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.771 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: 90 Temperature: 1.000000 Total energy: -603.316984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476025 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.001 local terms energy: -172.144436 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -51.575 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: 90 Temperature: 1.050000 Total energy: -547.565188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.148931 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -148.999 Base-Backbone interact. energy: 0.129 local terms energy: -140.786361 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -40.452 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -566.341116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858007 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.217 local terms energy: -154.321617 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -542.291993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.634441 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.674 local terms energy: -137.913243 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -41.821 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -514.838906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.838906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576479 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -146.783 Base-Backbone interact. energy: 0.386 local terms energy: -135.210688 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.661211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172193 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -142.203 Base-Backbone interact. energy: 2.437 local terms energy: -128.157066 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -37.949 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -503.628806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.536012 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.791 local terms energy: -127.815147 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -438.241228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.241228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212030 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -128.460 Base-Backbone interact. energy: 0.393 local terms energy: -132.150690 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 14.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507080 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.000 local terms energy: -161.308295 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.499 (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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -600.975150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161718 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.003 local terms energy: -163.752452 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.431 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.907580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948910 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.003 local terms energy: -164.431916 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.152 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -577.644293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.644293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845893 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.251 local terms energy: -155.406443 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -45.501 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: 91 Temperature: 1.100000 Total energy: -540.750826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386642 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -148.375 Base-Backbone interact. energy: 3.147 local terms energy: -142.676233 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -40.908 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -520.827330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.827330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.449679 (E_RNA) where: Base-Base interactions energy: -379.635 where: short stacking energy: -138.741 Base-Backbone interact. energy: 0.736 local terms energy: -146.550813 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -511.555812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.555812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.176922 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -136.206 Base-Backbone interact. energy: 0.929 local terms energy: -132.794420 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -495.441205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.441205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.698002 (E_RNA) where: Base-Base interactions energy: -369.004 where: short stacking energy: -136.190 Base-Backbone interact. energy: 0.969 local terms energy: -128.663777 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -34.946 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -512.867923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.867923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.718935 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.240 local terms energy: -125.002810 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -433.893312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.893312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.133326 (E_RNA) where: Base-Base interactions energy: -316.136 where: short stacking energy: -130.802 Base-Backbone interact. energy: 1.863 local terms energy: -134.859848 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 15.240 (S_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: 92 Temperature: 0.900000 Total energy: -610.084859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.084859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.240367 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -170.123871 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.025 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: 92 Temperature: 0.950000 Total energy: -602.865196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365001 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.164 local terms energy: -164.956928 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.123 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -575.628758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810542 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.296 local terms energy: -149.224161 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -598.543591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977464 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.128 local terms energy: -161.209187 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -530.403381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.543393 (E_RNA) where: Base-Base interactions energy: -398.608 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.271 local terms energy: -132.663846 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -530.056952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.056952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124320 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -144.871 Base-Backbone interact. energy: -2.090 local terms energy: -139.021950 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -497.484774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.484774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679024 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.625 local terms energy: -130.076133 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -519.523458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.523458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.054411 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -134.397 Base-Backbone interact. energy: 0.848 local terms energy: -136.501201 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -506.868252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.868252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.311157 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -141.976 Base-Backbone interact. energy: 1.132 local terms energy: -124.832339 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.120 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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -437.313066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123619 (E_RNA) where: Base-Base interactions energy: -320.984 where: short stacking energy: -126.528 Base-Backbone interact. energy: 1.443 local terms energy: -129.582901 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -611.326679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.430010 (E_RNA) where: Base-Base interactions energy: -451.272 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.000 local terms energy: -160.157281 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -588.086854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459329 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.094 local terms energy: -163.400641 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -597.031264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140771 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.843400 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -525.579684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.579684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.986190 (E_RNA) where: Base-Base interactions energy: -381.523 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.111 local terms energy: -145.542300 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -584.592645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001519 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.000 local terms energy: -159.902893 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -494.668800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.668800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.496942 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.241 local terms energy: -126.486608 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.869280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.180492 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.238 local terms energy: -129.176837 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -41.762 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -520.319618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.319618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663347 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -144.068 Base-Backbone interact. energy: 1.339 local terms energy: -142.394725 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -505.651155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.651155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.252857 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -138.808 Base-Backbone interact. energy: -3.383 local terms energy: -129.120288 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -36.864 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -441.462898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.462898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.936855 (E_RNA) where: Base-Base interactions energy: -335.257 where: short stacking energy: -124.112 Base-Backbone interact. energy: 0.426 local terms energy: -117.105594 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 10.474 (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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -587.466739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.466739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596342 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.225 local terms energy: -161.547886 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.795889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989556 (E_RNA) where: Base-Base interactions energy: -450.004 where: short stacking energy: -177.142 Base-Backbone interact. energy: -0.000 local terms energy: -152.985468 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -546.400285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567011 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.154 local terms energy: -145.673764 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -38.884 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -584.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694954 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.002 local terms energy: -153.183576 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.971 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -582.466672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665699 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.001 local terms energy: -150.951897 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.731 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -512.732736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.732736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.838130 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -139.004 Base-Backbone interact. energy: 0.212 local terms energy: -135.047261 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -525.965579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.965579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618329 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -150.082 Base-Backbone interact. energy: 2.557 local terms energy: -138.025961 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -510.222360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.222360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.272538 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -138.863 Base-Backbone interact. energy: 1.823 local terms energy: -137.497038 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -502.928965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169477 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -139.690 Base-Backbone interact. energy: 0.627 local terms energy: -127.896282 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -428.806104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.806104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.598773 (E_RNA) where: Base-Base interactions energy: -330.690 where: short stacking energy: -121.232 Base-Backbone interact. energy: 3.622 local terms energy: -115.530895 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 13.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -591.332510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290977 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.185 local terms energy: -165.531338 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.318131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.708709 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.002 local terms energy: -160.342723 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -533.498051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556742 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -150.146 Base-Backbone interact. energy: 1.732 local terms energy: -146.453499 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -574.266240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558009 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.003 local terms energy: -152.124756 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.265 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -589.271738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434477 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -169.001 Base-Backbone interact. energy: 0.255 local terms energy: -157.031018 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -49.964 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -515.536759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.536759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.817500 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.056 local terms energy: -130.484126 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -529.910322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.910322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353081 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -153.146 Base-Backbone interact. energy: 6.223 local terms energy: -123.496759 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -496.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.355757 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -131.603 Base-Backbone interact. energy: 0.020 local terms energy: -129.738459 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -511.688532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.688532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.368721 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -144.359 Base-Backbone interact. energy: 1.647 local terms energy: -124.656761 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -36.586 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -412.486767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.486767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.019489 (E_RNA) where: Base-Base interactions energy: -315.241 where: short stacking energy: -110.535 Base-Backbone interact. energy: -2.402 local terms energy: -110.376607 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -612.115849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.115849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.282421 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.001 local terms energy: -165.877995 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.606 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -584.403280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647034 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.124 local terms energy: -159.283940 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -598.847890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952686 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.001 local terms energy: -156.964624 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -528.692476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.692476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.886364 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.781 local terms energy: -141.360098 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -586.503017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633544 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.007 local terms energy: -157.058718 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -497.459442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.459442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521588 (E_RNA) where: Base-Base interactions energy: -364.092 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.114 local terms energy: -137.315648 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -507.395189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.395189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.880122 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.593 local terms energy: -124.379088 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -533.647323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111827 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.702 local terms energy: -133.856873 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.392 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -500.796350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.796350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.287058 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -142.171 Base-Backbone interact. energy: 1.290 local terms energy: -131.581644 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -415.234825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.234825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.459804 (E_RNA) where: Base-Base interactions energy: -332.238 where: short stacking energy: -116.062 Base-Backbone interact. energy: -1.649 local terms energy: -93.572584 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 12.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.152119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.152119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535807 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.003 local terms energy: -169.121428 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -607.747724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959061 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.001 local terms energy: -168.002437 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -577.762214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399343 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.003 local terms energy: -162.766745 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -45.691 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -594.718465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985488 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.005 local terms energy: -162.780035 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -49.895 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -536.577372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.182059 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -148.882 Base-Backbone interact. energy: 3.749 local terms energy: -139.578843 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -504.064626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.064626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.960524 (E_RNA) where: Base-Base interactions energy: -372.697 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.523 local terms energy: -131.740151 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -515.104591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.104591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.234431 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -138.313 Base-Backbone interact. energy: -1.402 local terms energy: -132.676209 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -530.284323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.284323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776457 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -140.855 Base-Backbone interact. energy: 3.339 local terms energy: -144.552174 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -513.939319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.939319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.667295 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -135.936 Base-Backbone interact. energy: 9.802 local terms energy: -139.903976 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -38.807 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -422.017450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.017450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.914404 (E_RNA) where: Base-Base interactions energy: -327.935 where: short stacking energy: -121.679 Base-Backbone interact. energy: 0.843 local terms energy: -109.822638 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 14.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -612.519534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.519534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.592378 (E_RNA) where: Base-Base interactions energy: -447.494 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.003 local terms energy: -165.094614 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -52.482 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.377280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419837 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.215 local terms energy: -163.849570 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -603.806497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874400 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.254 local terms energy: -159.394202 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -52.600 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -571.098728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571769 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.115 local terms energy: -152.023438 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.280 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -524.704956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.799132 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -143.946 Base-Backbone interact. energy: 0.820 local terms energy: -147.233392 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -504.236258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.236258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.575913 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -141.194 Base-Backbone interact. energy: 1.252 local terms energy: -140.127440 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -521.717118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568050 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.919 local terms energy: -123.739737 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -505.519892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.519892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.644322 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -133.391 Base-Backbone interact. energy: -1.163 local terms energy: -129.237685 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -493.570424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.570424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.489901 (E_RNA) where: Base-Base interactions energy: -361.337 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.128 local terms energy: -133.024699 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -457.599631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.599631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840059 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.611 local terms energy: -119.653899 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 15.240 (S_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: 99 Temperature: 0.900000 Total energy: -599.380713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868396 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.207042 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -602.344013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435590 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.002 local terms energy: -166.413451 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.911 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -595.040373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412654 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.009 local terms energy: -156.523409 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -583.590827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.590827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888072 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.032 local terms energy: -153.949874 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -520.060030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.060030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239626 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.148 local terms energy: -153.602585 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -530.475231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995758 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -147.242 Base-Backbone interact. energy: 0.762 local terms energy: -140.564360 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -39.306 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: 99 Temperature: 1.200000 Total energy: -510.013466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.013466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896541 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -136.093 Base-Backbone interact. energy: 4.399 local terms energy: -141.226398 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -502.743067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.350582 (E_RNA) where: Base-Base interactions energy: -355.843 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.739 local terms energy: -147.768830 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.289374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.344831 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -134.464 Base-Backbone interact. energy: 1.880 local terms energy: -130.822467 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -459.337881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.337881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.545367 (E_RNA) where: Base-Base interactions energy: -339.095 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.993 local terms energy: -134.457187 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 15.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -609.023860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.267381 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.002 local terms energy: -174.504024 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -53.381 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.700003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.700003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.737357 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.004 local terms energy: -163.110687 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.722 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.410739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698568 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.123 local terms energy: -161.309907 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.998 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -600.033532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250996 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -160.850551 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -546.014851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.014851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028712 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.163 local terms energy: -150.124038 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -508.582834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.582834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843781 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -139.809 Base-Backbone interact. energy: -1.279 local terms energy: -130.838248 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -517.671383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.671383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.101185 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -139.819 Base-Backbone interact. energy: 1.724 local terms energy: -140.888841 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -508.696511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.696511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980606 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -141.836 Base-Backbone interact. energy: 0.193 local terms energy: -125.296001 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -471.543411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.432488 (E_RNA) where: Base-Base interactions energy: -356.854 where: short stacking energy: -134.694 Base-Backbone interact. energy: 0.823 local terms energy: -117.401865 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 1.889 (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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -426.386460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.386460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.415453 (E_RNA) where: Base-Base interactions energy: -316.132 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.425 local terms energy: -126.858338 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. 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: -604.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056155 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.005 local terms energy: -155.043970 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.893 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -586.658765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.913340 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.086 local terms energy: -158.497106 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.812 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: 101 Temperature: 1.000000 Total energy: -594.078097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479524 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.001 local terms energy: -151.904193 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.167 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -548.896098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.436324 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -150.977 Base-Backbone interact. energy: -1.710 local terms energy: -140.404154 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -38.265 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -582.984274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700663 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.157 local terms energy: -158.276894 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -523.335859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.335859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.724884 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.231 local terms energy: -141.135173 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -509.550828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.550828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729637 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.669 local terms energy: -142.530368 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -504.022165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334766 (E_RNA) where: Base-Base interactions energy: -378.122 where: short stacking energy: -140.746 Base-Backbone interact. energy: 3.731 local terms energy: -131.943764 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -501.348021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.348021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377147 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -135.774 Base-Backbone interact. energy: 0.002 local terms energy: -129.907895 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -443.441013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.441013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.480026 (E_RNA) where: Base-Base interactions energy: -330.430 where: short stacking energy: -126.530 Base-Backbone interact. energy: 1.134 local terms energy: -131.183540 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 17.039 (S_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: -605.261339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.609317 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.047 local terms energy: -165.110123 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -50.342 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -601.658881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824364 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.140 local terms energy: -168.324672 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.607 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: 102 Temperature: 1.000000 Total energy: -551.436014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721674 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -147.913 Base-Backbone interact. energy: -1.816 local terms energy: -141.544688 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -592.810242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.035789 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.002 local terms energy: -161.581697 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.789 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -584.409096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.409096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777001 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.007 local terms energy: -156.481454 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.591 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: 102 Temperature: 1.150000 Total energy: -515.750428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.750428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.566707 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -147.618 Base-Backbone interact. energy: 3.839 local terms energy: -134.418431 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -37.538 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: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -500.835323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.203872 (E_RNA) where: Base-Base interactions energy: -374.502 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.160 local terms energy: -127.541552 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -507.871441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.703547 (E_RNA) where: Base-Base interactions energy: -376.434 where: short stacking energy: -133.976 Base-Backbone interact. energy: 0.974 local terms energy: -134.242879 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -514.352069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.352069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.952663 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -130.967 Base-Backbone interact. energy: 0.713 local terms energy: -135.923699 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -38.077 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -450.042631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.042631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.743285 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -119.924 Base-Backbone interact. energy: 0.722 local terms energy: -132.951495 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 14.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -606.981686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.141461 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.158 local terms energy: -161.913445 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -607.350914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476179 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.829990 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -47.964 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -546.814281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157129 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.306 local terms energy: -150.778972 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -38.303 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -591.776464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.045906 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.001 local terms energy: -162.295517 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.302 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -594.996281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492613 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.002 local terms energy: -154.679780 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.736 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -516.015440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.015440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169398 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.396 local terms energy: -143.327037 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -538.833539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.833539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092150 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.131 local terms energy: -140.552785 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -511.098646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.098646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867538 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -132.385 Base-Backbone interact. energy: 0.168 local terms energy: -132.064290 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -36.750 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -500.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396408 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -132.191 Base-Backbone interact. energy: 0.322 local terms energy: -127.653951 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -456.503259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.503259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.458157 (E_RNA) where: Base-Base interactions energy: -336.793 where: short stacking energy: -130.649 Base-Backbone interact. energy: 3.973 local terms energy: -139.637998 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -612.430346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.810775 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.004 local terms energy: -169.356687 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -602.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084357 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.047 local terms energy: -168.667672 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.188 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.121933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336656 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.156 local terms energy: -151.364153 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -542.326223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882521 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.646 local terms energy: -147.069270 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -37.616 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: 104 Temperature: 1.100000 Total energy: -583.554745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866506 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.003 local terms energy: -151.224747 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -512.810125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.810125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309223 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.293 local terms energy: -136.633971 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -511.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.028471 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.675 local terms energy: -126.139912 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -37.600 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -518.922349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.922349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184632 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -145.394 Base-Backbone interact. energy: 2.134 local terms energy: -130.552675 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -461.019893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.019893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.546267 (E_RNA) where: Base-Base interactions energy: -351.635 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.166 local terms energy: -123.744996 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 14.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -498.059348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.059348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923154 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -140.066 Base-Backbone interact. energy: 3.319 local terms energy: -121.538990 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -601.122250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270086 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.001 local terms energy: -159.219700 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.459 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.924602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605290 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.122 local terms energy: -160.840842 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.839 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.831643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984042 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.049 local terms energy: -160.687153 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -594.454676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628927 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.003 local terms energy: -159.856963 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.337 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -545.846934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.846934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290172 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -148.854 Base-Backbone interact. energy: 1.297 local terms energy: -151.342490 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -39.880 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -540.797082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155959 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -150.394 Base-Backbone interact. energy: 1.692 local terms energy: -144.878131 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -503.065051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.065051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.452490 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.293 local terms energy: -132.774462 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -514.298455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.298455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.947731 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -138.512 Base-Backbone interact. energy: 1.355 local terms energy: -138.297121 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -456.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.109768 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -128.077 Base-Backbone interact. energy: 3.629 local terms energy: -131.976583 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 17.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -507.032120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.032120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607810 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -132.103 Base-Backbone interact. energy: 2.424 local terms energy: -119.468629 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.580402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.691866 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.043 local terms energy: -164.804335 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -598.932048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102365 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.007 local terms energy: -154.436582 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -596.542552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005814 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -169.923 Base-Backbone interact. energy: 0.759 local terms energy: -160.145763 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.705 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -586.987482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435954 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.004 local terms energy: -155.210405 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -541.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.251291 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.784 local terms energy: -139.155460 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -521.407313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.059226 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -146.553 Base-Backbone interact. energy: 0.854 local terms energy: -133.115608 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -506.375383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701088 (E_RNA) where: Base-Base interactions energy: -365.498 where: short stacking energy: -134.609 Base-Backbone interact. energy: -1.059 local terms energy: -143.143712 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -37.682 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -504.916612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.756733 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -141.849 Base-Backbone interact. energy: 5.272 local terms energy: -136.304531 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -499.974389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.974389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432062 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -141.283 Base-Backbone interact. energy: 1.284 local terms energy: -133.021246 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -458.583429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.583429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.505544 (E_RNA) where: Base-Base interactions energy: -350.143 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.986 local terms energy: -121.376491 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 13.922 (S_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: 107 Temperature: 0.900000 Total energy: -611.735210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.735210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.176223 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.001 local terms energy: -168.812692 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.597 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -596.300126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366292 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -169.644 Base-Backbone interact. energy: 1.043 local terms energy: -159.527109 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.713 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -593.335847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.335847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398240 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.011 local terms energy: -160.734557 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -592.335551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775522 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.002 local terms energy: -158.412226 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -527.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.936309 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.707 local terms energy: -128.635665 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -519.821353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401707 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -142.238 Base-Backbone interact. energy: 0.850 local terms energy: -132.968143 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -535.586586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.780143 (E_RNA) where: Base-Base interactions energy: -388.660 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.683 local terms energy: -146.437370 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -529.145474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468482 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.102 local terms energy: -139.269610 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -40.409 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -500.050453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.050453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.630172 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -148.084 Base-Backbone interact. energy: 2.213 local terms energy: -106.259980 where: bonds (distance) C4'-P energy: -9.261 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -35.983 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -450.658672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.475467 (E_RNA) where: Base-Base interactions energy: -333.115 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.198 local terms energy: -134.162802 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 16.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.410546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.410546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566052 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.001 local terms energy: -167.164157 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -602.918538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.918538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227869 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.002 local terms energy: -163.293116 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.968 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -591.884301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985580 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.002 local terms energy: -161.174595 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.074 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -585.374755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.374755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654485 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.241 local terms energy: -151.530677 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.133 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -531.287891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.091958 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.382 local terms energy: -136.764112 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.691 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -504.627403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.695167 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.138 local terms energy: -126.538084 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -534.660171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.031813 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -145.942 Base-Backbone interact. energy: 0.993 local terms energy: -135.027931 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -507.933490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.659908 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.219 local terms energy: -127.409123 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -464.786994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.786994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361137 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -138.916 Base-Backbone interact. energy: 1.249 local terms energy: -125.906992 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 16.574 (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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -489.178994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.178994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.831221 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.125 local terms energy: -106.963781 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.936 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.352617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559138 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.001 local terms energy: -168.761681 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -596.140308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447973 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.000 local terms energy: -170.224012 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -600.793985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883197 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.001 local terms energy: -162.751907 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -580.575477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006288 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.001 local terms energy: -150.162045 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.944 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -524.000150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.505327 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -147.899 Base-Backbone interact. energy: 3.884 local terms energy: -138.881726 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -531.131433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.131433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619572 (E_RNA) where: Base-Base interactions energy: -390.824 where: short stacking energy: -142.430 Base-Backbone interact. energy: 1.091 local terms energy: -141.886622 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -43.277 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: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -502.964011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.964011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.982199 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -145.868 Base-Backbone interact. energy: 0.103 local terms energy: -124.971292 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -493.810981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.810981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.301821 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -134.934 Base-Backbone interact. energy: 4.133 local terms energy: -132.437593 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -41.191 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -442.352181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.315840 (E_RNA) where: Base-Base interactions energy: -327.569 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.521 local terms energy: -130.225681 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 15.964 (S_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: 109 Temperature: 1.350000 Total energy: -477.084906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.084906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264546 (E_RNA) where: Base-Base interactions energy: -362.563 where: short stacking energy: -133.637 Base-Backbone interact. energy: 0.557 local terms energy: -116.258310 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -604.010528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375959 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.709 local terms energy: -163.636238 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -604.636401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119618 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.001 local terms energy: -176.333904 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -604.621741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.801427 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -162.077744 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -595.808502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000427 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -162.068343 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -537.442986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.442986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.163089 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -148.924 Base-Backbone interact. energy: 0.314 local terms energy: -147.994041 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.901506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364094 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -147.988 Base-Backbone interact. energy: -2.512 local terms energy: -137.192910 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -504.240387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.240387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.667129 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.041 local terms energy: -128.980458 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -506.743122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.743122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.882507 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.562 local terms energy: -127.014910 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -481.712514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.712514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826923 (E_RNA) where: Base-Base interactions energy: -349.160 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.340 local terms energy: -135.327684 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -443.609480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.609480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.839934 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.999 local terms energy: -104.734840 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 14.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -606.330437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575590 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.001 local terms energy: -163.921771 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -50.751 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -605.445081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.696357 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.003 local terms energy: -165.627352 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -51.947 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.480660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.480660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699094 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.002 local terms energy: -160.889183 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -594.921804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153593 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.000 local terms energy: -150.213001 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.135 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -535.180461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.180461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.778916 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.999 local terms energy: -134.714645 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -529.159697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.159697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760578 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.230 local terms energy: -139.618160 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.356 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -505.130257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.130257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.761784 (E_RNA) where: Base-Base interactions energy: -377.173 where: short stacking energy: -146.523 Base-Backbone interact. energy: 0.588 local terms energy: -130.176915 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -493.507282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.507282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.356451 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.376 local terms energy: -123.740679 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -491.879911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.879911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.559992 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.103 local terms energy: -136.816323 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -40.585 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -439.901951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.901951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.540490 (E_RNA) where: Base-Base interactions energy: -337.275 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.322 local terms energy: -117.943565 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 15.639 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.083063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.466896 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.001 local terms energy: -165.385456 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -604.608131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777581 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -163.330297 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.226 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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -598.673341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.673341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972831 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.242 local terms energy: -156.581987 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.801 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -599.576654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.576654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908085 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.003 local terms energy: -164.462287 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.190 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -521.847156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.847156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377753 (E_RNA) where: Base-Base interactions energy: -385.368 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.158 local terms energy: -137.262833 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -545.277396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762506 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.739 local terms energy: -152.066190 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -512.022155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.022155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641471 (E_RNA) where: Base-Base interactions energy: -374.219 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.134 local terms energy: -140.288913 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -508.873414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732846 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.188 local terms energy: -121.074666 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -36.334 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -493.925063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.925063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347587 (E_RNA) where: Base-Base interactions energy: -365.775 where: short stacking energy: -131.804 Base-Backbone interact. energy: 0.549 local terms energy: -130.122060 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -455.677273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.677273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.048607 (E_RNA) where: Base-Base interactions energy: -359.560 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.532 local terms energy: -112.957036 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 17.371 (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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -613.895446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.895446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.017222 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.005 local terms energy: -172.528680 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.518443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565717 (E_RNA) where: Base-Base interactions energy: -445.148 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -153.499170 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.847627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965432 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.225 local terms energy: -151.540345 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -596.256690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696738 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.588 local terms energy: -166.047251 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -525.188456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.188456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233970 (E_RNA) where: Base-Base interactions energy: -388.197 where: short stacking energy: -141.007 Base-Backbone interact. energy: 0.351 local terms energy: -139.387653 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -525.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.278470 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.056 local terms energy: -131.993362 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -37.302 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -527.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.417137 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -144.282 Base-Backbone interact. energy: 0.292 local terms energy: -127.024429 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -40.371 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -483.197952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.197952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.459414 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -132.088 Base-Backbone interact. energy: -0.722 local terms energy: -117.372936 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -497.512087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.512087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.532915 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.474 local terms energy: -120.351336 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -463.485506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.485506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.945139 (E_RNA) where: Base-Base interactions energy: -359.373 where: short stacking energy: -136.829 Base-Backbone interact. energy: 3.215 local terms energy: -125.787269 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 18.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -612.717838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.717838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879951 (E_RNA) where: Base-Base interactions energy: -454.648 where: short stacking energy: -180.231 Base-Backbone interact. energy: -0.003 local terms energy: -158.229213 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.773 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -604.572499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282979 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.574907 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -596.672653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165139 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.290 local terms energy: -162.483859 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -591.022299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257898 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.084 local terms energy: -147.190732 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.951 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -536.230328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.230328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164499 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -141.294 Base-Backbone interact. energy: -1.009 local terms energy: -150.269705 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -513.589674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.589674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.141028 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -142.154 Base-Backbone interact. energy: 1.814 local terms energy: -145.833280 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -496.077959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.077959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.754348 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -139.915 Base-Backbone interact. energy: 1.054 local terms energy: -125.297082 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -504.400116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.400116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141979 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -139.845 Base-Backbone interact. energy: 3.920 local terms energy: -133.076096 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -451.705828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.705828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740824 (E_RNA) where: Base-Base interactions energy: -342.527 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.427 local terms energy: -127.786748 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 19.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -504.502887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.502887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.142686 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -140.666 Base-Backbone interact. energy: 0.457 local terms energy: -134.963452 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -610.577587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.577587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763653 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.002 local terms energy: -167.362243 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.576 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -603.828803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064132 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.001 local terms energy: -159.412809 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -600.700234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836748 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.009 local terms energy: -157.706506 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -545.341840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.341840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178459 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.431 local terms energy: -149.836694 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -579.088815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768959 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -164.559 Base-Backbone interact. energy: 0.079 local terms energy: -157.427951 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.255 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -519.811743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.811743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.370065 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -148.964 Base-Backbone interact. energy: 2.364 local terms energy: -136.038965 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 1.558 (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: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -492.580098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.580098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349658 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.726 local terms energy: -123.729357 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -511.464428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.464428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281266 (E_RNA) where: Base-Base interactions energy: -373.200 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.592 local terms energy: -138.489963 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -443.316243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.316243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.479956 (E_RNA) where: Base-Base interactions energy: -336.098 where: short stacking energy: -133.752 Base-Backbone interact. energy: -2.044 local terms energy: -122.337798 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 17.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -483.003843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.003843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.739182 (E_RNA) where: Base-Base interactions energy: -370.927 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.291 local terms energy: -115.520759 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -611.519095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742267 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.002 local terms energy: -166.498186 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -50.421 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.179214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524910 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.003 local terms energy: -164.757524 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -46.976 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: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -600.044084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117406 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.001 local terms energy: -166.033976 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -539.763433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.763433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926345 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -142.208 Base-Backbone interact. energy: -1.576 local terms energy: -151.105503 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -583.976197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155419 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.006 local terms energy: -162.730825 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -51.695 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -530.062741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.062741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331179 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.269 local terms energy: -146.816861 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -529.055490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.055490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.615003 (E_RNA) where: Base-Base interactions energy: -384.577 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.578 local terms energy: -144.459866 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -502.296565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.296565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923188 (E_RNA) where: Base-Base interactions energy: -379.819 where: short stacking energy: -143.258 Base-Backbone interact. energy: 1.702 local terms energy: -125.805986 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -447.549876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.549876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.161393 (E_RNA) where: Base-Base interactions energy: -341.599 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.144 local terms energy: -121.418046 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 15.612 (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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -494.769977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.769977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.163268 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.408 local terms energy: -118.059029 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -608.087682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.255671 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.608 local terms energy: -163.196980 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.317 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -601.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932746 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.002 local terms energy: -161.799736 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.233 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: 117 Temperature: 1.000000 Total energy: -599.148960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718150 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.001 local terms energy: -163.353111 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.850 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -592.090023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290469 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -159.193067 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.521 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -548.005338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.005338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740013 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -155.485 Base-Backbone interact. energy: 3.126 local terms energy: -139.043617 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -513.620381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438467 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -142.991 Base-Backbone interact. energy: 0.513 local terms energy: -127.426065 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -509.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.826857 (E_RNA) where: Base-Base interactions energy: -369.567 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.593 local terms energy: -142.291619 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -455.574969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.574969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.347336 (E_RNA) where: Base-Base interactions energy: -342.294 where: short stacking energy: -121.415 Base-Backbone interact. energy: 2.072 local terms energy: -128.124908 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -486.369442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.369442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.285718 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.581 local terms energy: -119.306720 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -488.953617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.912676 (E_RNA) where: Base-Base interactions energy: -377.189 where: short stacking energy: -141.765 Base-Backbone interact. energy: 0.239 local terms energy: -116.516146 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.294103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.294103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363640 (E_RNA) where: Base-Base interactions energy: -444.129 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.001 local terms energy: -164.233628 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.549898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822670 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.000 local terms energy: -158.248248 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -597.874730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114033 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.000 local terms energy: -163.433104 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -587.280964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728578 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.239 local terms energy: -166.351373 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -530.235452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.335622 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -149.652 Base-Backbone interact. energy: 0.420 local terms energy: -130.989641 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.997 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: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -529.829253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.829253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.474100 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -145.612 Base-Backbone interact. energy: 5.007 local terms energy: -145.947351 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.528 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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -496.669665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.761570 (E_RNA) where: Base-Base interactions energy: -378.048 where: short stacking energy: -143.169 Base-Backbone interact. energy: 0.052 local terms energy: -123.802175 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -465.125667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.125667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406999 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -131.883 Base-Backbone interact. energy: 0.279 local terms energy: -119.322721 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 13.281 (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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -502.907715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.907715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459485 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.252 local terms energy: -129.350061 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -475.086160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.278340 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -134.191 Base-Backbone interact. energy: 2.046 local terms energy: -124.809898 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.775004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967697 (E_RNA) where: Base-Base interactions energy: -444.666 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.002 local terms energy: -165.299787 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -600.643890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684302 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.005 local terms energy: -160.600300 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -595.343347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543481 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.009 local terms energy: -151.665147 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.600 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -585.764692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945737 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.615 local terms energy: -164.088626 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.912 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -521.858193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.858193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534324 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -137.605 Base-Backbone interact. energy: 1.377 local terms energy: -142.218491 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -514.725489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671130 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -137.550 Base-Backbone interact. energy: 0.229 local terms energy: -146.629422 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -502.709175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218925 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.809 local terms energy: -125.386235 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -493.771767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.404312 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.223 local terms energy: -130.426273 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 3.633 (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: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -466.037446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.037446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994703 (E_RNA) where: Base-Base interactions energy: -362.036 where: short stacking energy: -133.605 Base-Backbone interact. energy: 1.770 local terms energy: -123.728473 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 17.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -495.823328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.823328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005250 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -141.336 Base-Backbone interact. energy: -1.343 local terms energy: -135.519910 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.674662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336638 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.000 local terms energy: -167.793119 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.968430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196211 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -158.258741 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -607.582254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752935 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.004 local terms energy: -165.671331 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -609.793141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.793141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.896512 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.001 local terms energy: -167.529141 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -532.612442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.612442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.140286 (E_RNA) where: Base-Base interactions energy: -398.125 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.636 local terms energy: -134.378504 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -519.465768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.465768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760481 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -140.447 Base-Backbone interact. energy: -2.006 local terms energy: -137.831582 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.194636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.037953 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.397 local terms energy: -139.736964 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -495.945511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.977286 (E_RNA) where: Base-Base interactions energy: -374.818 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.062 local terms energy: -123.097872 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -491.496020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.496020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.095873 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -128.305 Base-Backbone interact. energy: -1.895 local terms energy: -134.454706 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -442.099398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.099398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.624412 (E_RNA) where: Base-Base interactions energy: -329.445 where: short stacking energy: -125.405 Base-Backbone interact. energy: -1.185 local terms energy: -126.993799 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 15.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.036963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.036963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.434454 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.001 local terms energy: -165.569925 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.575 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -606.950177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.950177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012123 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -166.869278 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.769 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -597.593088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993289 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.002 local terms energy: -167.958401 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -587.117801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189672 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.004 local terms energy: -153.426396 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -534.671045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381563 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.229 local terms energy: -132.941725 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -534.335511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061970 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.393 local terms energy: -140.738275 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -36.301 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -510.167009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.640241 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -146.927 Base-Backbone interact. energy: 0.143 local terms energy: -121.476062 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -504.523836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.523836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.507474 (E_RNA) where: Base-Base interactions energy: -375.986 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.211 local terms energy: -129.309493 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -511.022147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.022147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.101998 (E_RNA) where: Base-Base interactions energy: -371.878 where: short stacking energy: -136.164 Base-Backbone interact. energy: 0.830 local terms energy: -141.054069 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -448.995616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.995616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.459909 (E_RNA) where: Base-Base interactions energy: -330.433 where: short stacking energy: -127.388 Base-Backbone interact. energy: 0.090 local terms energy: -131.116741 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 12.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -613.538769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.538769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.716610 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.122 local terms energy: -165.767465 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -52.502 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -609.170815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.377163 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.011 local terms energy: -169.942030 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.534321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620639 (E_RNA) where: Base-Base interactions energy: -431.853 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.042 local terms energy: -158.725775 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -592.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140781 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.007 local terms energy: -162.098549 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -51.399 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -531.408831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.408831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.310514 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -147.130 Base-Backbone interact. energy: 4.478 local terms energy: -142.484891 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -519.660194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227193 (E_RNA) where: Base-Base interactions energy: -384.167 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.304 local terms energy: -135.755386 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -502.846959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847943 (E_RNA) where: Base-Base interactions energy: -366.551 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.537 local terms energy: -137.760350 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -504.966020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.966020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.544818 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -145.849 Base-Backbone interact. energy: 2.772 local terms energy: -140.800144 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -501.694415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.694415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811994 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -137.906 Base-Backbone interact. energy: -1.579 local terms energy: -126.000311 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -437.922512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.922512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.187017 (E_RNA) where: Base-Base interactions energy: -347.146 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.051 local terms energy: -104.989674 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 14.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -612.747681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.747681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903439 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.000 local terms energy: -163.421740 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.706 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -604.073619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154225 (E_RNA) where: Base-Base interactions energy: -447.960 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.193622 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.854 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -605.786619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.082258 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.000 local terms energy: -170.158266 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -539.391744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815092 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.413 local terms energy: -135.126908 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -589.362082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483481 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.001 local terms energy: -168.694570 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -513.525530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.525530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.252490 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -145.181 Base-Backbone interact. energy: 0.430 local terms energy: -136.452259 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -517.907690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.341287 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.540 local terms energy: -129.473677 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.703 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -529.857414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.857414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109639 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.006 local terms energy: -137.751957 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -499.652529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.652529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.467503 (E_RNA) where: Base-Base interactions energy: -381.879 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.117 local terms energy: -119.471836 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -432.723751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.723751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.055107 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.739 local terms energy: -111.067003 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -611.702555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964628 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.082 local terms energy: -174.450387 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -51.472 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -601.467539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.467539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640758 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -159.776657 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -52.107 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -596.298209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451598 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.007 local terms energy: -159.461216 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -544.061100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.061100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696062 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.880 local terms energy: -147.164189 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -584.312327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818305 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.005 local terms energy: -156.884700 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -530.045646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.045646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.782129 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -138.679 Base-Backbone interact. energy: 0.327 local terms energy: -143.029810 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -508.126457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171172 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -140.137 Base-Backbone interact. energy: 2.841 local terms energy: -135.725262 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -510.704736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.704736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.079089 (E_RNA) where: Base-Base interactions energy: -364.238 where: short stacking energy: -131.666 Base-Backbone interact. energy: 2.214 local terms energy: -150.055362 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -474.899772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.899772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499366 (E_RNA) where: Base-Base interactions energy: -347.389 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.476 local terms energy: -130.633956 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -453.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.421139 (E_RNA) where: Base-Base interactions energy: -337.500 where: short stacking energy: -125.422 Base-Backbone interact. energy: -0.886 local terms energy: -128.035454 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -602.411100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833609 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.001 local terms energy: -160.740903 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -594.270216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581144 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.589 local terms energy: -161.598966 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.893 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -591.609685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812640 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.006 local terms energy: -153.136611 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.478016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.478016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746267 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.005 local terms energy: -157.883659 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -541.357015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450520 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.578 local terms energy: -139.376835 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -37.086 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -518.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141828 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -146.237 Base-Backbone interact. energy: 2.476 local terms energy: -132.688011 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -505.452091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.452091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.979253 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.193 local terms energy: -140.823827 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -525.822505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.822505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734686 (E_RNA) where: Base-Base interactions energy: -386.016 where: short stacking energy: -137.627 Base-Backbone interact. energy: -1.063 local terms energy: -139.654951 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -486.868409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.868409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947493 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -136.125 Base-Backbone interact. energy: 0.842 local terms energy: -119.283443 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -437.721339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.721339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.970402 (E_RNA) where: Base-Base interactions energy: -337.373 where: short stacking energy: -123.038 Base-Backbone interact. energy: 0.136 local terms energy: -115.733197 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 15.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -609.951769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080613 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.001 local terms energy: -168.962069 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -50.564 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -606.140667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.140667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230356 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.003 local terms energy: -165.860754 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -601.783529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962275 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.001 local terms energy: -168.689731 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.714 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -589.639468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723028 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.002 local terms energy: -157.118247 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.767 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -511.047451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.047451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191033 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.472 local terms energy: -128.608666 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -514.864087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.453152 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -140.998 Base-Backbone interact. energy: 0.686 local terms energy: -125.269461 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -38.891 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -506.162470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.162470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.520670 (E_RNA) where: Base-Base interactions energy: -369.387 where: short stacking energy: -135.103 Base-Backbone interact. energy: 1.608 local terms energy: -139.741642 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -485.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.987134 (E_RNA) where: Base-Base interactions energy: -349.603 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.174 local terms energy: -141.210927 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 5.371 (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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -495.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.669310 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -141.730 Base-Backbone interact. energy: 0.485 local terms energy: -126.879979 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -440.294265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.294265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.761150 (E_RNA) where: Base-Base interactions energy: -336.324 where: short stacking energy: -133.105 Base-Backbone interact. energy: 0.675 local terms energy: -115.112183 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.434638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.434638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594192 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.000 local terms energy: -156.946143 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -598.209927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.415339 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.125 local terms energy: -161.509564 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.492 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.789350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.789350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045370 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.414521 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.508 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -592.628777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957997 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.157 local terms energy: -162.619866 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.226 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -507.408769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.408769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.879068 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.165 local terms energy: -136.283565 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -523.857592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.857592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.413427 (E_RNA) where: Base-Base interactions energy: -379.272 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.481 local terms energy: -145.660545 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -40.081 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: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -510.969306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.969306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.735289 (E_RNA) where: Base-Base interactions energy: -382.385 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.709 local terms energy: -131.641170 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 3.766 (S_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: 127 Temperature: 1.250000 Total energy: -497.671873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.671873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.758079 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -143.046 Base-Backbone interact. energy: 0.453 local terms energy: -126.427333 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -471.851559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.851559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.822481 (E_RNA) where: Base-Base interactions energy: -351.562 where: short stacking energy: -128.731 Base-Backbone interact. energy: 1.436 local terms energy: -125.733511 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -446.922733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.922733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769930 (E_RNA) where: Base-Base interactions energy: -340.142 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.357 local terms energy: -121.271357 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 14.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -602.948233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.095441 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.014 local terms energy: -165.646955 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -599.705336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.219147 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.001 local terms energy: -167.727449 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -48.229 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -596.492022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742120 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.160 local terms energy: -158.288035 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -584.801107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081736 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.622967 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -49.540 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -545.682447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.682447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037516 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -152.161 Base-Backbone interact. energy: 2.455 local terms energy: -139.083049 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -42.998 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -507.128476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.128476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696182 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -129.831 Base-Backbone interact. energy: 2.180 local terms energy: -147.638859 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -512.239055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.239055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572850 (E_RNA) where: Base-Base interactions energy: -363.914 where: short stacking energy: -135.268 Base-Backbone interact. energy: 1.364 local terms energy: -150.263231 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -506.907179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539468 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -143.770 Base-Backbone interact. energy: -1.149 local terms energy: -116.066055 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -40.250 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -502.165160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.165160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.913468 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.471 local terms energy: -141.752643 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -431.640671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.640671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.288876 (E_RNA) where: Base-Base interactions energy: -329.051 where: short stacking energy: -113.575 Base-Backbone interact. energy: 0.036 local terms energy: -115.274151 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -619.779009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.779009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.967392 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -175.993 Base-Backbone interact. energy: -0.003 local terms energy: -169.133703 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -52.735 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -602.012964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070628 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.050 local terms energy: -159.388427 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.140 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -594.133583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355691 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.003 local terms energy: -153.784768 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.139 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: 129 Temperature: 1.050000 Total energy: -584.238280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.238280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566206 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.001 local terms energy: -149.911360 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.297 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: 129 Temperature: 1.100000 Total energy: -532.803268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.803268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.214963 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -150.543 Base-Backbone interact. energy: 0.254 local terms energy: -131.300517 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -39.002 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -519.364510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.364510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682790 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -140.248 Base-Backbone interact. energy: 0.790 local terms energy: -136.252345 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -507.290922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.058618 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -142.038 Base-Backbone interact. energy: 2.413 local terms energy: -120.661432 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.991 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -482.516268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.516268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969715 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -138.781 Base-Backbone interact. energy: 3.661 local terms energy: -118.635889 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -518.908343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395140 (E_RNA) where: Base-Base interactions energy: -388.133 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.769 local terms energy: -131.492872 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -41.513 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -437.220103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.995229 (E_RNA) where: Base-Base interactions energy: -330.537 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.225 local terms energy: -122.233000 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 15.775 (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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.086084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151017 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.041 local terms energy: -161.222318 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -605.256592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417585 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.003 local terms energy: -158.927987 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -52.259 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.328591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444502 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.003 local terms energy: -160.929118 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -585.879983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.879983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288420 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.126 local terms energy: -156.624631 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.103 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -546.534004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719170 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -148.975 Base-Backbone interact. energy: 6.099 local terms energy: -155.591666 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -507.635440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.635440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.514641 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.008 local terms energy: -138.336117 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -505.694378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.694378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385453 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.694 local terms energy: -136.237646 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -499.915155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.915155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.550129 (E_RNA) where: Base-Base interactions energy: -370.378 where: short stacking energy: -141.490 Base-Backbone interact. energy: 4.707 local terms energy: -134.904856 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -518.031191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.068035 (E_RNA) where: Base-Base interactions energy: -382.860 where: short stacking energy: -143.405 Base-Backbone interact. energy: 2.785 local terms energy: -138.993285 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -443.727702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471679 (E_RNA) where: Base-Base interactions energy: -334.370 where: short stacking energy: -128.006 Base-Backbone interact. energy: -0.858 local terms energy: -124.243629 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 15.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.129544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.178452 (E_RNA) where: Base-Base interactions energy: -439.873 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.157 local terms energy: -169.148795 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -594.060930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363624 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.001 local terms energy: -158.901434 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.640 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.959345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196575 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -169.360 Base-Backbone interact. energy: 2.214 local terms energy: -162.354061 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -597.857794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.358322 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.002 local terms energy: -162.280631 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -532.327370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.748414 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.152 local terms energy: -134.422967 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.671 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -516.732408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453637 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -148.473 Base-Backbone interact. energy: 3.519 local terms energy: -120.124575 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -506.340340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.340340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.238395 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.623 local terms energy: -132.656202 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -521.844642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643811 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -139.273 Base-Backbone interact. energy: -1.252 local terms energy: -140.601432 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -499.261172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007719 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -140.366 Base-Backbone interact. energy: 1.952 local terms energy: -126.295906 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -427.858833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.858833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.093343 (E_RNA) where: Base-Base interactions energy: -317.039 where: short stacking energy: -111.273 Base-Backbone interact. energy: -1.468 local terms energy: -125.586494 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 16.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.921967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.921967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467312 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.319 local terms energy: -166.032218 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.181 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -613.343066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.343066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.362868 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.001 local terms energy: -166.456955 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.355049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.355049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505528 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.006 local terms energy: -161.331377 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -600.087884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530596 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.125 local terms energy: -166.031851 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -53.535 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -545.989429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.614331 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.323 local terms energy: -152.379167 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -508.616225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.616225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.462142 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -138.150 Base-Backbone interact. energy: 0.180 local terms energy: -131.342692 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 3.846 (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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -526.801705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592742 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -146.612 Base-Backbone interact. energy: 0.582 local terms energy: -135.937892 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -490.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.781807 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -132.062 Base-Backbone interact. energy: 0.310 local terms energy: -132.193564 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -506.469477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.469477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710313 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -133.735 Base-Backbone interact. energy: -1.126 local terms energy: -129.144318 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -440.900104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.900104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622533 (E_RNA) where: Base-Base interactions energy: -327.726 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.272 local terms energy: -128.624883 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 15.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -605.163287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.163287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.245095 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.005 local terms energy: -160.291542 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -605.059023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156850 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -158.527413 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -600.012388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435013 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.000 local terms energy: -160.085620 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.773 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.678479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103927 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.001 local terms energy: -157.837015 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.170 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -544.401334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.401334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562435 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -150.087 Base-Backbone interact. energy: 3.884 local terms energy: -139.003297 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -519.682823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.006233 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -148.012 Base-Backbone interact. energy: 3.719 local terms energy: -141.936936 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -508.924701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.924701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.413677 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -142.939 Base-Backbone interact. energy: 1.639 local terms energy: -135.955703 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 2.489 (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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -508.276552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.347407 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -138.744 Base-Backbone interact. energy: 2.946 local terms energy: -136.413885 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -40.135 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -497.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.380856 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.019 local terms energy: -139.365641 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -446.283966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.283966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.257058 (E_RNA) where: Base-Base interactions energy: -335.946 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.989 local terms energy: -125.322116 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 15.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -613.643576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.643576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729430 (E_RNA) where: Base-Base interactions energy: -450.276 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.000 local terms energy: -163.453057 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -52.110 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -603.578764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745784 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.002 local terms energy: -161.780531 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -600.979694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185737 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.000 local terms energy: -161.946934 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -586.327199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.848163 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -155.047407 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.008 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -532.354879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.354879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.042025 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -144.891 Base-Backbone interact. energy: 2.650 local terms energy: -144.212547 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -514.041813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.041813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469255 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -143.131 Base-Backbone interact. energy: 1.615 local terms energy: -132.967226 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -532.127503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543972 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -148.974 Base-Backbone interact. energy: 0.163 local terms energy: -137.057634 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.184 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -494.790198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.790198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.931613 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.146 local terms energy: -130.270744 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -485.032841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.032841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957504 (E_RNA) where: Base-Base interactions energy: -362.165 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.369 local terms energy: -124.424216 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 1.925 (S_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: 134 Temperature: 1.350000 Total energy: -440.016749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.016749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.165232 (E_RNA) where: Base-Base interactions energy: -330.386 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.016 local terms energy: -125.762705 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 16.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.746808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830085 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.000 local terms energy: -170.359692 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.882625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.882625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.192632 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.007 local terms energy: -164.464455 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.759 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -612.134996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337248 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.289 local terms energy: -169.212472 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.573 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: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.242898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518597 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.003 local terms energy: -156.703965 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.925 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -530.670764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.670764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983140 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -141.728 Base-Backbone interact. energy: 2.806 local terms energy: -141.523892 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -540.109651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425280 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.875 local terms energy: -140.694153 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -525.327398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.327398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.206506 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.833 local terms energy: -136.117618 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -498.299257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.186881 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -136.342 Base-Backbone interact. energy: 0.665 local terms energy: -130.958553 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 3.888 (S_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: 135 Temperature: 1.300000 Total energy: -494.576717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.321742 (E_RNA) where: Base-Base interactions energy: -362.295 where: short stacking energy: -130.356 Base-Backbone interact. energy: 0.055 local terms energy: -133.081146 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -444.672590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.672590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.647438 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -124.740 Base-Backbone interact. energy: 1.669 local terms energy: -133.320500 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 12.975 (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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -606.681359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.681359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981345 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -165.328573 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -599.880540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118913 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.000 local terms energy: -163.143484 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.641 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.780162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.950224 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.004 local terms energy: -161.705263 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -52.918 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -589.955244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068647 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.000 local terms energy: -161.385789 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -50.329 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -541.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987391 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -157.120 Base-Backbone interact. energy: 0.743 local terms energy: -139.069618 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -530.792066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.792066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.167985 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -146.678 Base-Backbone interact. energy: 0.692 local terms energy: -143.508961 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -534.628863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.628863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644246 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.084 local terms energy: -152.916819 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -498.061858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.061858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.679548 (E_RNA) where: Base-Base interactions energy: -371.721 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.252 local terms energy: -131.706618 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -467.924230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021621 (E_RNA) where: Base-Base interactions energy: -352.430 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.474 local terms energy: -129.117599 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 14.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -477.589733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.578495 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.216 local terms energy: -124.623353 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -612.698284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.698284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753222 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.042 local terms energy: -166.078992 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -607.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378212 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.000 local terms energy: -169.563864 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -602.840709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951789 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.003 local terms energy: -165.194379 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.340 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -597.263815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606016 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -173.556 Base-Backbone interact. energy: -0.003 local terms energy: -155.656689 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -546.248627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.194061 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -149.113 Base-Backbone interact. energy: 0.507 local terms energy: -147.155342 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -528.052958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.502691 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -150.620 Base-Backbone interact. energy: 0.229 local terms energy: -128.661118 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -38.807 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -539.686140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.686140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907740 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -149.249 Base-Backbone interact. energy: 0.252 local terms energy: -133.196586 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.679 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -473.727211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.727211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.673340 (E_RNA) where: Base-Base interactions energy: -364.642 where: short stacking energy: -140.875 Base-Backbone interact. energy: 0.717 local terms energy: -125.748365 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 15.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -500.868930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.868930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.917183 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.909 local terms energy: -129.885884 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 3.048 (S_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: 137 Temperature: 1.350000 Total energy: -457.217900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.217900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.861512 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.370 local terms energy: -110.014694 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.584434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.626134 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.000 local terms energy: -168.010560 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -607.773089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.773089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.842740 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.003 local terms energy: -166.712578 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.497 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -601.892834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.199846 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.122 local terms energy: -160.630248 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -48.551 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: 138 Temperature: 1.050000 Total energy: -594.698693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965841 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.000 local terms energy: -155.622177 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -530.608191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.608191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482299 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.105 local terms energy: -146.890875 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -528.384982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.384982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.035322 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -145.905 Base-Backbone interact. energy: 0.449 local terms energy: -140.933280 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -535.903345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.161873 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.052 local terms energy: -148.358942 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -462.551540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.551540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869087 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -138.771 Base-Backbone interact. energy: 3.391 local terms energy: -125.377159 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -505.679268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.679268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.821581 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -139.638 Base-Backbone interact. energy: 0.201 local terms energy: -135.804170 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -444.887860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.887860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.858527 (E_RNA) where: Base-Base interactions energy: -332.283 where: short stacking energy: -120.533 Base-Backbone interact. energy: 1.532 local terms energy: -120.334962 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.310983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520086 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.016 local terms energy: -168.944110 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.953 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -600.782904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891513 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.002 local terms energy: -160.177641 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -603.443707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.443707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000243 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.002 local terms energy: -169.659615 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -51.626 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -589.259675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.259675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421953 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.005 local terms energy: -163.903685 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -540.661718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.289609 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -153.051 Base-Backbone interact. energy: 0.718 local terms energy: -132.879718 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -540.025310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.025310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.305452 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -155.289 Base-Backbone interact. energy: 1.968 local terms energy: -142.140816 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -41.082 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -514.684528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.684528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.099374 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -148.691 Base-Backbone interact. energy: 2.014 local terms energy: -134.019942 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -517.654443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.654443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152555 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -133.578 Base-Backbone interact. energy: 1.521 local terms energy: -140.108424 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -462.285454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.285454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.553561 (E_RNA) where: Base-Base interactions energy: -356.328 where: short stacking energy: -134.801 Base-Backbone interact. energy: 0.768 local terms energy: -118.993416 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -478.682117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.682117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792195 (E_RNA) where: Base-Base interactions energy: -352.460 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.567 local terms energy: -129.765125 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -608.495409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884813 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.280 local terms energy: -168.148939 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.696 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.195348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.195348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295693 (E_RNA) where: Base-Base interactions energy: -444.060 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.000 local terms energy: -162.235693 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.889 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -601.029853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372573 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -163.782993 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.619 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -596.734756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479872 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.156 local terms energy: -166.377517 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.665 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: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -538.977773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.977773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422496 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.043 local terms energy: -138.646536 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -39.380 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -537.895970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.895970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348037 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -150.616 Base-Backbone interact. energy: 1.731 local terms energy: -140.591091 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -41.296 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -513.732870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.732870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785657 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -152.656 Base-Backbone interact. energy: 4.736 local terms energy: -127.031524 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -512.620692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.620692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.199611 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -144.365 Base-Backbone interact. energy: 1.356 local terms energy: -122.980695 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -37.613 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: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -497.195705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.195705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.138811 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.021 local terms energy: -122.577937 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -463.215824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491602 (E_RNA) where: Base-Base interactions energy: -354.569 where: short stacking energy: -138.804 Base-Backbone interact. energy: 0.220 local terms energy: -122.142924 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.816175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076623 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -176.606 Base-Backbone interact. energy: -0.002 local terms energy: -158.964826 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -609.680117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.680117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.001745 (E_RNA) where: Base-Base interactions energy: -441.848 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.000 local terms energy: -168.153157 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -599.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.934663 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.001 local terms energy: -161.691016 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -598.186316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484091 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.003 local terms energy: -164.175988 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -52.281 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -543.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541370 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.229 local terms energy: -142.420181 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -514.656060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.656060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.494894 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.820 local terms energy: -124.954724 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -529.975130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291726 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -151.095 Base-Backbone interact. energy: 1.605 local terms energy: -138.567027 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -496.361573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.361573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.086667 (E_RNA) where: Base-Base interactions energy: -359.655 where: short stacking energy: -137.483 Base-Backbone interact. energy: 1.527 local terms energy: -141.958864 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -508.029672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.029672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.681608 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.111 local terms energy: -124.951022 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -36.414 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -445.493036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.493036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.158500 (E_RNA) where: Base-Base interactions energy: -337.148 where: short stacking energy: -125.263 Base-Backbone interact. energy: -2.175 local terms energy: -123.834763 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 17.665 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -597.477925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300870 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.002 local terms energy: -162.619046 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -605.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122466 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.122 local terms energy: -166.638788 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -588.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387005 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.028 local terms energy: -152.031762 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.275 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.037632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452614 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.002 local terms energy: -148.198488 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -535.704567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.704567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097832 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -144.573 Base-Backbone interact. energy: -1.283 local terms energy: -135.842250 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -42.224 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: 142 Temperature: 1.150000 Total energy: -520.455302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.517765 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.780 local terms energy: -127.619505 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -531.957544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188503 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -147.019 Base-Backbone interact. energy: 0.986 local terms energy: -138.353367 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -476.426805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.426805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021781 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -136.995 Base-Backbone interact. energy: 0.385 local terms energy: -121.520621 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 4.595 (S_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: 142 Temperature: 1.300000 Total energy: -495.305162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.614323 (E_RNA) where: Base-Base interactions energy: -360.766 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.191 local terms energy: -137.657467 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -464.221517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.221517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.159813 (E_RNA) where: Base-Base interactions energy: -348.957 where: short stacking energy: -119.784 Base-Backbone interact. energy: 1.763 local terms energy: -127.965507 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 10.938 (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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -616.712667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.712667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914632 (E_RNA) where: Base-Base interactions energy: -450.958 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.003 local terms energy: -165.954443 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.107 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.496934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662403 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.001 local terms energy: -160.677190 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.251 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -594.155882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.155882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353826 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.043 local terms energy: -150.312877 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.559798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236189 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.002 local terms energy: -146.981394 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -51.136 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -545.625795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245009 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.206 local terms energy: -144.942146 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -40.157 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -531.115898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.614361 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -147.922 Base-Backbone interact. energy: 4.616 local terms energy: -137.375126 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -512.557265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.557265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.208586 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.380 local terms energy: -126.847735 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -38.193 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -508.139035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.835234 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.329 local terms energy: -140.831681 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -487.342429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.551862 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.147 local terms energy: -132.899670 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -461.701360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.701360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.283731 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.725 local terms energy: -118.177433 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 18.582 (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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -616.820548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.820548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.910128 (E_RNA) where: Base-Base interactions energy: -448.550 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.001 local terms energy: -168.359825 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -52.525 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: 144 Temperature: 0.950000 Total energy: -602.620555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.620555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678106 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.005 local terms energy: -165.674244 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.218 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.626261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760160 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -156.066182 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -52.021 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: 144 Temperature: 1.050000 Total energy: -589.317978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.661255 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -155.890073 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -531.648888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305171 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -145.877 Base-Backbone interact. energy: 1.779 local terms energy: -132.911402 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -43.456 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -539.764364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872268 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -146.323 Base-Backbone interact. energy: 1.787 local terms energy: -145.185112 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -39.339 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -528.014635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.014635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.351646 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.068 local terms energy: -141.215673 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -41.259 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -502.041155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.041155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320653 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -140.462 Base-Backbone interact. energy: 1.498 local terms energy: -127.860588 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -464.993177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.892757 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -141.525 Base-Backbone interact. energy: 2.819 local terms energy: -125.678608 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 17.900 (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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -463.793162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.793162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.856805 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -121.946 Base-Backbone interact. energy: -0.875 local terms energy: -124.291256 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.831905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503301 (E_RNA) where: Base-Base interactions energy: -434.112 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -176.582840 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.119646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191881 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.000 local terms energy: -160.739584 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.381 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.184700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101578 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.002 local terms energy: -162.283452 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.588 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -588.406983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702974 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.126 local terms energy: -156.539283 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -536.533069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779886 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -143.827 Base-Backbone interact. energy: 0.276 local terms energy: -144.339219 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -42.664 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -532.833935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.833935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.039443 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -144.999 Base-Backbone interact. energy: 1.575 local terms energy: -149.845189 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -523.369575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.369575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.936819 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.779 local terms energy: -138.724945 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -503.282694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.282694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.614307 (E_RNA) where: Base-Base interactions energy: -376.849 where: short stacking energy: -137.744 Base-Backbone interact. energy: 1.691 local terms energy: -128.456093 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -38.994 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -464.647337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.647337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761429 (E_RNA) where: Base-Base interactions energy: -338.253 where: short stacking energy: -121.874 Base-Backbone interact. energy: 0.077 local terms energy: -139.585234 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 13.114 (S_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: 145 Temperature: 1.350000 Total energy: -459.723219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.723219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.769054 (E_RNA) where: Base-Base interactions energy: -343.113 where: short stacking energy: -129.862 Base-Backbone interact. energy: 1.939 local terms energy: -123.595859 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 5.046 (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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -610.125695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.807320 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -175.616 Base-Backbone interact. energy: -0.003 local terms energy: -167.922084 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.725 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -611.214878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.214878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390600 (E_RNA) where: Base-Base interactions energy: -447.595 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.002 local terms energy: -163.794039 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.657 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: 146 Temperature: 1.000000 Total energy: -599.805536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923611 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.012 local terms energy: -163.946085 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -594.433046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622791 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.044195 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -545.250852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.607584 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.069 local terms energy: -148.279668 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -40.144 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -533.787698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.071015 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.584 local terms energy: -141.431030 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -510.316831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.316831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.956372 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -129.128 Base-Backbone interact. energy: 1.686 local terms energy: -145.995833 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -510.176437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662309 (E_RNA) where: Base-Base interactions energy: -374.023 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.547 local terms energy: -137.186419 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -493.456475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.456475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.702708 (E_RNA) where: Base-Base interactions energy: -361.056 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.033 local terms energy: -136.613142 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 4.246 (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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -462.113901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.113901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.770835 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -135.984 Base-Backbone interact. energy: 4.054 local terms energy: -120.102951 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 13.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -606.023615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278508 (E_RNA) where: Base-Base interactions energy: -446.462 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.005 local terms energy: -159.811154 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.489 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -601.535792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000298 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.044 local terms energy: -164.093534 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -605.020257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144287 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.000 local terms energy: -162.071953 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.124 (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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -594.345154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596799 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.083 local terms energy: -160.894529 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.276 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -525.721902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.721902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008222 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -140.744 Base-Backbone interact. energy: 2.986 local terms energy: -138.622305 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -38.956 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -535.217881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.217881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996132 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.628 local terms energy: -149.430866 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -510.934675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.934675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206808 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -146.366 Base-Backbone interact. energy: 5.180 local terms energy: -129.421355 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -518.232218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.990928 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -152.155 Base-Backbone interact. energy: 0.093 local terms energy: -122.725588 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -516.397340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.397340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.248843 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.602 local terms energy: -144.689984 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -464.422286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.422286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.817882 (E_RNA) where: Base-Base interactions energy: -352.922 where: short stacking energy: -128.530 Base-Backbone interact. energy: 0.904 local terms energy: -125.800188 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 13.396 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -607.952829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.009683 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.002 local terms energy: -168.411011 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -608.365737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625598 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.002 local terms energy: -159.374529 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.824 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -598.829479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097745 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.001 local terms energy: -157.765948 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.700 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -589.443653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849163 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.123950 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -537.287881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.287881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741380 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.064 local terms energy: -148.687239 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -518.486014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.486014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.076147 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -146.110 Base-Backbone interact. energy: 0.049 local terms energy: -133.807817 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -523.884732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.884732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.375053 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.878 local terms energy: -130.903362 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -512.223161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.038538 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.988 local terms energy: -131.237086 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -478.729717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.729717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.643901 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -133.091 Base-Backbone interact. energy: 2.072 local terms energy: -125.556651 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 5.914 (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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -451.945028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664694 (E_RNA) where: Base-Base interactions energy: -348.727 where: short stacking energy: -136.508 Base-Backbone interact. energy: 1.006 local terms energy: -114.942884 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 10.720 (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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -614.908608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.908608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.113837 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.001 local terms energy: -167.404058 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.079 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -615.895237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.895237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.129073 (E_RNA) where: Base-Base interactions energy: -449.819 where: short stacking energy: -176.633 Base-Backbone interact. energy: -0.001 local terms energy: -166.309884 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.317 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: 149 Temperature: 1.000000 Total energy: -602.612451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731944 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.002 local terms energy: -166.764324 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -547.858922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866960 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -148.312 Base-Backbone interact. energy: 0.586 local terms energy: -153.638633 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -580.936535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556716 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.578 local terms energy: -166.867088 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -522.428294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.428294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.734412 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.481 local terms energy: -133.730666 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.026 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: 149 Temperature: 1.200000 Total energy: -523.537262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.537262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.018307 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.050 local terms energy: -120.465555 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -38.891 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -517.509213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.509213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.292903 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -143.410 Base-Backbone interact. energy: 0.107 local terms energy: -133.242037 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -482.824129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.075478 (E_RNA) where: Base-Base interactions energy: -365.711 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.102 local terms energy: -121.346699 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -429.388561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.388561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.202594 (E_RNA) where: Base-Base interactions energy: -331.215 where: short stacking energy: -123.284 Base-Backbone interact. energy: 0.323 local terms energy: -114.310955 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 15.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.996275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185236 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.002 local terms energy: -165.495471 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.387 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -601.088406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.088406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429190 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.239 local terms energy: -156.603076 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.702 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: 150 Temperature: 1.000000 Total energy: -598.312830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.312830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648060 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.000 local terms energy: -162.218965 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -523.154347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.154347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.626364 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -145.756 Base-Backbone interact. energy: 0.833 local terms energy: -132.033875 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -532.808343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.808343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304513 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.306 local terms energy: -149.467388 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 3.496 (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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -579.018820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244271 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -149.054319 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -529.168935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.168935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889237 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -145.973 Base-Backbone interact. energy: 1.634 local terms energy: -136.078210 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -38.631 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -518.299614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204332 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -146.071 Base-Backbone interact. energy: 3.573 local terms energy: -135.982932 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -38.696 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -495.211690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.211690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.936523 (E_RNA) where: Base-Base interactions energy: -371.842 where: short stacking energy: -135.576 Base-Backbone interact. energy: 0.139 local terms energy: -124.853213 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -438.155407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.155407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.916418 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -125.065 Base-Backbone interact. energy: 0.757 local terms energy: -119.337788 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 18.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.135510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276528 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.000 local terms energy: -167.325938 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -601.411002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659621 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.000 local terms energy: -164.547453 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -590.077003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269369 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.015 local terms energy: -153.033087 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -545.402779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.402779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841368 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.647 local terms energy: -147.287546 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -543.541200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287575 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -144.233 Base-Backbone interact. energy: -1.436 local terms energy: -145.214798 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -589.600557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036621 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.002 local terms energy: -156.912931 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.970 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -506.458914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.458914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.598442 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -139.981 Base-Backbone interact. energy: -1.003 local terms energy: -125.810903 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -517.650048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.650048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.060633 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.002 local terms energy: -134.685082 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -499.611444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.611444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.005505 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -137.901 Base-Backbone interact. energy: 0.172 local terms energy: -122.048059 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -38.379 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -445.718902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.718902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.893527 (E_RNA) where: Base-Base interactions energy: -349.461 where: short stacking energy: -128.692 Base-Backbone interact. energy: 2.334 local terms energy: -112.766804 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 14.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -615.926788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.139678 (E_RNA) where: Base-Base interactions energy: -449.064 where: short stacking energy: -173.983 Base-Backbone interact. energy: -0.002 local terms energy: -167.073515 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.138 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -607.663147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914105 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.240 local terms energy: -168.680368 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.775 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -590.848830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106192 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.003 local terms energy: -157.859404 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.672151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.672151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469661 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.285 local terms energy: -147.153204 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -589.205450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308240 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.044 local terms energy: -155.768431 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -531.736879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460800 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -150.413 Base-Backbone interact. energy: -1.080 local terms energy: -137.082254 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -504.383894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568112 (E_RNA) where: Base-Base interactions energy: -379.639 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.135 local terms energy: -126.193475 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -502.956582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.956582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.065107 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -139.109 Base-Backbone interact. energy: 2.036 local terms energy: -137.360817 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -511.285186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.285186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.608739 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.052 local terms energy: -132.199630 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -437.506263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.506263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.697546 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -123.607 Base-Backbone interact. energy: 0.760 local terms energy: -120.554759 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -609.878810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.878810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157064 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.002 local terms energy: -162.397671 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.615 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -602.555675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686008 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.007 local terms energy: -169.719173 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -596.232610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608485 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.001 local terms energy: -169.931485 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -587.094405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343870 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.001 local terms energy: -159.185510 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -537.413285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.908032 (E_RNA) where: Base-Base interactions energy: -399.080 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.029 local terms energy: -138.799280 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -37.565 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -529.333032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.333032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.070454 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.705 local terms energy: -132.373931 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.632 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -495.987253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.950160 (E_RNA) where: Base-Base interactions energy: -381.310 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.027 local terms energy: -117.799524 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -512.581964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560451 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.199 local terms energy: -135.703741 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -508.429071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.429071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442564 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -147.431 Base-Backbone interact. energy: 4.886 local terms energy: -118.334718 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -469.889433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.889433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.229254 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.249 local terms energy: -127.905458 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 12.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -605.990351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085558 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.239 local terms energy: -160.521198 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.906 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.350721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710524 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.001 local terms energy: -161.282315 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -605.606597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.606597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.022699 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.000 local terms energy: -162.352178 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -589.758753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013482 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.003 local terms energy: -155.519384 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -552.644929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018523 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -149.589 Base-Backbone interact. energy: 2.562 local terms energy: -149.463038 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.124279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.124279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625423 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.957 local terms energy: -135.159856 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -38.515 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -537.354072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812179 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -150.794 Base-Backbone interact. energy: 0.991 local terms energy: -138.921198 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -487.555130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.061483 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -143.906 Base-Backbone interact. energy: 2.011 local terms energy: -126.051006 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -462.898240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.898240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.103238 (E_RNA) where: Base-Base interactions energy: -357.900 where: short stacking energy: -134.347 Base-Backbone interact. energy: 0.134 local terms energy: -118.337582 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 13.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -501.395025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205001 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.768 local terms energy: -126.670885 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -34.936 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.645578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.645578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.710979 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.001 local terms energy: -163.014430 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -607.038375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.038375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207047 (E_RNA) where: Base-Base interactions energy: -447.539 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.002 local terms energy: -159.666297 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.243224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.243224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366730 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.621 local terms energy: -155.133102 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -592.887312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100630 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.124 local terms energy: -158.696575 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -540.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260670 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -150.200 Base-Backbone interact. energy: 0.135 local terms energy: -145.689188 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -43.006 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -522.853710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.864556 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -148.663 Base-Backbone interact. energy: 0.967 local terms energy: -134.748024 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -38.310 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -522.457530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.457530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070335 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -145.093 Base-Backbone interact. energy: 2.487 local terms energy: -135.072995 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -465.049862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.049862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.997788 (E_RNA) where: Base-Base interactions energy: -352.007 where: short stacking energy: -130.681 Base-Backbone interact. energy: 0.029 local terms energy: -127.020410 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -489.767000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.557977 (E_RNA) where: Base-Base interactions energy: -370.886 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.115 local terms energy: -120.769004 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 1.791 (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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -495.008710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.008710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974720 (E_RNA) where: Base-Base interactions energy: -363.666 where: short stacking energy: -132.573 Base-Backbone interact. energy: 0.094 local terms energy: -133.402796 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -615.170052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.170052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.705049 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.004 local terms energy: -176.178590 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -602.501089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711339 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.001 local terms energy: -162.670818 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -597.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384122 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -172.912657 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -592.780023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.780023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029368 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.001 local terms energy: -158.886146 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -519.339734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.339734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.997401 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -138.574 Base-Backbone interact. energy: 1.140 local terms energy: -135.383588 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -533.620473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.620473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.218176 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.667 local terms energy: -143.611198 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -43.297 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -520.823946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.827566 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -138.771 Base-Backbone interact. energy: -2.229 local terms energy: -143.917887 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 2.004 (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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -470.929284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.929284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.991795 (E_RNA) where: Base-Base interactions energy: -349.731 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.281 local terms energy: -135.979915 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 15.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -514.816172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052511 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -142.856 Base-Backbone interact. energy: 2.577 local terms energy: -126.090387 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -466.124651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.228572 (E_RNA) where: Base-Base interactions energy: -355.591 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.427 local terms energy: -115.137522 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -605.609936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.609936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698321 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.001 local terms energy: -158.885669 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -603.095112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355121 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.243 local terms energy: -168.388370 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -605.754852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797743 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.000 local terms energy: -166.246865 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.139 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: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -520.887174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.887174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.562438 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -142.636 Base-Backbone interact. energy: 1.612 local terms energy: -142.847705 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -36.144 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -581.853631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009337 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.001 local terms energy: -163.651119 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -522.894707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.743937 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -153.849 Base-Backbone interact. energy: 4.598 local terms energy: -130.215394 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -39.750 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -524.382905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.700906 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -143.857 Base-Backbone interact. energy: 1.233 local terms energy: -143.892093 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -514.654959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.320060 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -143.625 Base-Backbone interact. energy: -1.499 local terms energy: -133.283423 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -458.184199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.402521 (E_RNA) where: Base-Base interactions energy: -360.660 where: short stacking energy: -132.423 Base-Backbone interact. energy: 0.806 local terms energy: -109.549160 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -467.221577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.221577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.563039 (E_RNA) where: Base-Base interactions energy: -334.296 where: short stacking energy: -136.035 Base-Backbone interact. energy: 0.123 local terms energy: -138.390290 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.690487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838427 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.003 local terms energy: -170.970649 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -598.495286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011136 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.240 local terms energy: -162.919108 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -593.577002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044573 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.284 local terms energy: -158.994811 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -556.478467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.478467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774982 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.136 local terms energy: -144.355361 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -545.131279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.131279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346286 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -145.478 Base-Backbone interact. energy: -1.082 local terms energy: -146.662121 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -576.678948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813894 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.005 local terms energy: -146.995592 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -45.876 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -519.709109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.709109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.310922 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -149.555 Base-Backbone interact. energy: 2.293 local terms energy: -135.579385 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -524.486743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299519 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -145.973 Base-Backbone interact. energy: 2.617 local terms energy: -134.487489 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -486.791382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103787 (E_RNA) where: Base-Base interactions energy: -354.933 where: short stacking energy: -134.154 Base-Backbone interact. energy: 0.501 local terms energy: -136.671696 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -460.220851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.220851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929248 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -128.941 Base-Backbone interact. energy: 0.734 local terms energy: -123.188127 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.558670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.879312 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.000 local terms energy: -165.380317 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -598.217046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329968 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.001 local terms energy: -151.938056 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.781 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -604.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.707811 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.123 local terms energy: -171.677219 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -552.801172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.801172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375636 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -150.839 Base-Backbone interact. energy: 2.464 local terms energy: -148.144347 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -539.742251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556063 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -151.479 Base-Backbone interact. energy: 1.188 local terms energy: -143.525836 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -581.873235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.873235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082957 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.042 local terms energy: -158.457323 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.292384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.292384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.040193 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -140.933 Base-Backbone interact. energy: 0.371 local terms energy: -124.907760 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -499.349637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.349637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.168809 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.354 local terms energy: -122.685310 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -473.175706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.175706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064086 (E_RNA) where: Base-Base interactions energy: -359.014 where: short stacking energy: -138.884 Base-Backbone interact. energy: 0.165 local terms energy: -119.154159 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -463.409941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.929617 (E_RNA) where: Base-Base interactions energy: -344.570 where: short stacking energy: -132.805 Base-Backbone interact. energy: 0.660 local terms energy: -135.019391 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.670624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.071284 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -175.167 Base-Backbone interact. energy: 0.203 local terms energy: -163.248542 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -52.291 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.615018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.645354 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.001 local terms energy: -159.752006 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -599.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959887 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.003 local terms energy: -163.122751 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.322 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: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -546.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.363251 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -147.056 Base-Backbone interact. energy: 0.116 local terms energy: -150.340702 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -582.064719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253076 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.032 local terms energy: -140.633497 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -49.601 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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -533.129847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.129847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.593849 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.064 local terms energy: -144.477808 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -39.260 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -505.844998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.844998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.278332 (E_RNA) where: Base-Base interactions energy: -383.384 where: short stacking energy: -138.221 Base-Backbone interact. energy: 1.364 local terms energy: -124.257649 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -39.643 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: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -506.140318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.971891 (E_RNA) where: Base-Base interactions energy: -375.068 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.684 local terms energy: -131.219896 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -477.782006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.782006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.394915 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.513 local terms energy: -138.391693 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 14.613 (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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -472.555368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.555368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.823753 (E_RNA) where: Base-Base interactions energy: -357.732 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.409 local terms energy: -118.278949 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.181725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.283264 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.156 local terms energy: -159.995009 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -604.746497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266403 (E_RNA) where: Base-Base interactions energy: -440.737 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.002 local terms energy: -164.526878 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -604.804651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868360 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -175.096 Base-Backbone interact. energy: -0.579 local terms energy: -161.867721 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -587.434932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676264 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.006 local terms energy: -161.445400 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.546 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -541.079143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.079143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680950 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.656 local terms energy: -132.617048 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -39.453 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -518.263940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.263940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763604 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -138.026 Base-Backbone interact. energy: 0.680 local terms energy: -136.903631 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -526.498239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.933303 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.020 local terms energy: -132.349705 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -496.459725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.459725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.821286 (E_RNA) where: Base-Base interactions energy: -364.531 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.279 local terms energy: -133.011863 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -463.158146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.158146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.697794 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -128.476 Base-Backbone interact. energy: 0.161 local terms energy: -122.227640 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 11.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -454.913109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.913109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.840324 (E_RNA) where: Base-Base interactions energy: -349.113 where: short stacking energy: -133.254 Base-Backbone interact. energy: -0.362 local terms energy: -112.369565 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -605.767426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109650 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.007 local terms energy: -159.758638 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.822 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: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.401498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.401498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645915 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.984753 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -608.034154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.034154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351521 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.003 local terms energy: -160.493481 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.055 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -587.131318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493120 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.156 local terms energy: -151.074010 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -540.641650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.641650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.344613 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.371 local terms energy: -143.605536 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -528.436779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.193851 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -141.492 Base-Backbone interact. energy: 0.910 local terms energy: -134.063576 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -37.977 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -502.130691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.130691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.516545 (E_RNA) where: Base-Base interactions energy: -373.135 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.163 local terms energy: -129.218898 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -37.547 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -539.364095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.364095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.784654 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -149.600 Base-Backbone interact. energy: 3.286 local terms energy: -145.241035 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -481.169002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.169002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.738253 (E_RNA) where: Base-Base interactions energy: -358.300 where: short stacking energy: -136.677 Base-Backbone interact. energy: 1.601 local terms energy: -127.367134 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -458.210411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.210411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.639182 (E_RNA) where: Base-Base interactions energy: -342.165 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.613 local terms energy: -130.861625 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 15.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.883831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.883831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042067 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.003 local terms energy: -161.645200 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -605.578294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724847 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.044 local terms energy: -165.995673 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -50.425 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.584797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934173 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.001 local terms energy: -161.872029 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.792 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -594.597387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785715 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.003 local terms energy: -153.033905 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -539.102309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.414478 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -156.658 Base-Backbone interact. energy: 1.615 local terms energy: -129.161691 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -516.896661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.332412 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -148.396 Base-Backbone interact. energy: -1.202 local terms energy: -124.349062 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -36.531 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -523.296636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.296636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829585 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.391 local terms energy: -139.371112 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -520.261009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.261009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.742640 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -145.532 Base-Backbone interact. energy: 1.353 local terms energy: -131.508278 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -490.344809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.344809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.810421 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -134.721 Base-Backbone interact. energy: -2.624 local terms energy: -121.847709 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -430.816676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.892504 (E_RNA) where: Base-Base interactions energy: -326.877 where: short stacking energy: -123.284 Base-Backbone interact. energy: 0.449 local terms energy: -119.464209 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 15.076 (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: 164 Temperature: 0.900000 Total energy: -614.716020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.716020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.749271 (E_RNA) where: Base-Base interactions energy: -453.403 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.002 local terms energy: -161.344022 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -52.873 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -601.009166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.009166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401184 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -168.193 Base-Backbone interact. energy: 0.055 local terms energy: -163.292566 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.014 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: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.837242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140779 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.046 local terms energy: -159.683535 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -594.805323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000814 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.000 local terms energy: -166.774597 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -537.565078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970948 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.065 local terms energy: -144.884501 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -504.721441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.721441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.757391 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -138.359 Base-Backbone interact. energy: -0.481 local terms energy: -133.174804 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -527.490233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.490233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.955923 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.214 local terms energy: -132.324723 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -494.098139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226078 (E_RNA) where: Base-Base interactions energy: -367.609 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.400 local terms energy: -128.217549 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -489.036458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.422212 (E_RNA) where: Base-Base interactions energy: -361.437 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.317 local terms energy: -129.667502 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -446.380288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.380288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.704552 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.526 local terms energy: -124.488369 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.993259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.993259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.164262 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -171.219533 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.007 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -605.363450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458610 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -165.190368 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.164137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485932 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.084 local terms energy: -149.865901 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.383 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -583.594637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812220 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.006 local terms energy: -152.109040 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.945 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -529.828695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.828695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.115272 (E_RNA) where: Base-Base interactions energy: -385.163 where: short stacking energy: -143.501 Base-Backbone interact. energy: -1.242 local terms energy: -143.709784 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -42.833 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -540.847891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338527 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -153.673 Base-Backbone interact. energy: 0.949 local terms energy: -132.066214 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -518.363760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.363760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.978081 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.187 local terms energy: -138.515170 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -492.485046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.485046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.183236 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.179 local terms energy: -127.357910 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -503.904941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.904941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573010 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -137.372 Base-Backbone interact. energy: 1.724 local terms energy: -123.647824 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.322 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -473.791345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.791345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.584415 (E_RNA) where: Base-Base interactions energy: -348.283 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.861 local terms energy: -139.440685 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 14.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -605.831925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.831925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279541 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.213 local terms energy: -163.605406 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.501 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -614.367230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.797328 (E_RNA) where: Base-Base interactions energy: -451.708 where: short stacking energy: -176.274 Base-Backbone interact. energy: -0.001 local terms energy: -163.088520 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.116 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -590.160506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.160506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.608763 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.624 local terms energy: -146.173286 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -590.624230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.030047 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.002 local terms energy: -148.294768 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -533.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.722010 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -153.391 Base-Backbone interact. energy: 3.054 local terms energy: -138.019857 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -537.744783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656760 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -146.163 Base-Backbone interact. energy: 0.029 local terms energy: -144.653075 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -510.142303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.142303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.791911 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.058 local terms energy: -135.583443 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -509.598398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.598398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.481955 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -134.325 Base-Backbone interact. energy: 1.030 local terms energy: -146.012156 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -480.334095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.334095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.568360 (E_RNA) where: Base-Base interactions energy: -364.589 where: short stacking energy: -143.717 Base-Backbone interact. energy: 0.444 local terms energy: -131.423684 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -488.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.011155 (E_RNA) where: Base-Base interactions energy: -355.294 where: short stacking energy: -128.324 Base-Backbone interact. energy: 5.054 local terms energy: -143.771262 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. 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: -607.411704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.411704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.765498 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.240 local terms energy: -166.820232 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -51.063 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: 167 Temperature: 0.950000 Total energy: -611.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467287 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.001 local terms energy: -171.547672 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.257941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413711 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.282 local terms energy: -158.201851 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -591.675991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.910818 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.157 local terms energy: -158.631421 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -537.185813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642586 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -151.572 Base-Backbone interact. energy: 2.274 local terms energy: -140.884594 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -39.905 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -515.837048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.084537 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.322 local terms energy: -142.209721 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -517.861779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972623 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.653 local terms energy: -144.039793 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -505.125060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.125060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.419590 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -134.786 Base-Backbone interact. energy: 2.068 local terms energy: -124.232266 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -455.309627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.309627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.280501 (E_RNA) where: Base-Base interactions energy: -327.533 where: short stacking energy: -126.940 Base-Backbone interact. energy: 2.607 local terms energy: -144.355111 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 13.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -487.792054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.368791 (E_RNA) where: Base-Base interactions energy: -356.919 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.714 local terms energy: -132.735909 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 2.577 (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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -606.285774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.560028 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.001 local terms energy: -163.621808 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -48.678 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: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -597.898004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158924 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -168.001623 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.880 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -594.499887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519157 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.001 local terms energy: -153.480909 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.087858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315036 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.001 local terms energy: -161.954182 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -517.293426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958654 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.736 local terms energy: -133.950831 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.387 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -535.667454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.667454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053818 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.080 local terms energy: -136.392352 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -513.323596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.474416 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.637 local terms energy: -126.718758 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -521.412806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.719022 (E_RNA) where: Base-Base interactions energy: -389.907 where: short stacking energy: -146.116 Base-Backbone interact. energy: 0.693 local terms energy: -132.505371 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -38.703 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -494.003794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.554355 (E_RNA) where: Base-Base interactions energy: -362.113 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.714 local terms energy: -137.727570 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -467.721095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.721095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902023 (E_RNA) where: Base-Base interactions energy: -337.820 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.102 local terms energy: -143.980592 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 14.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -609.291089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552899 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.041 local terms energy: -165.335771 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.865 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: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -598.294529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.294529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497463 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.280 local terms energy: -164.933487 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -597.215129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.447388 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -163.639825 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.413 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -533.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.200432 (E_RNA) where: Base-Base interactions energy: -391.338 where: short stacking energy: -151.740 Base-Backbone interact. energy: 1.320 local terms energy: -144.182869 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -573.840210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205651 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.007 local terms energy: -150.928246 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -527.405171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.405171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.794478 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.540 local terms energy: -130.595005 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -521.507322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.507322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.149153 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -139.771 Base-Backbone interact. energy: 1.768 local terms energy: -135.579178 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -519.801762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.801762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665590 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.617 local terms energy: -145.289063 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -491.272407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.272407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338319 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.010 local terms energy: -123.793215 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -463.712595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.712595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.789470 (E_RNA) where: Base-Base interactions energy: -348.117 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.400 local terms energy: -131.272927 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 16.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -613.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.822874 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.063 local terms energy: -170.382941 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -601.240176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405904 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.000 local terms energy: -158.018555 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.294 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: 170 Temperature: 1.000000 Total energy: -600.209435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329461 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.002 local terms energy: -165.267217 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -528.243813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.243813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.535935 (E_RNA) where: Base-Base interactions energy: -392.722 where: short stacking energy: -153.018 Base-Backbone interact. energy: 0.055 local terms energy: -136.868479 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -579.169956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302610 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -151.969780 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -517.601735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.182891 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -140.160 Base-Backbone interact. energy: -1.585 local terms energy: -134.608870 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -522.930439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279938 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -141.726 Base-Backbone interact. energy: 1.637 local terms energy: -139.515268 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -503.668529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.890863 (E_RNA) where: Base-Base interactions energy: -379.275 where: short stacking energy: -139.515 Base-Backbone interact. energy: 1.111 local terms energy: -125.726718 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -463.774521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.774521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.072941 (E_RNA) where: Base-Base interactions energy: -349.486 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.468 local terms energy: -126.119657 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 12.298 (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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -489.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.348964 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -135.505 Base-Backbone interact. energy: 1.858 local terms energy: -125.184898 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -611.839818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.839818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.921045 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.002 local terms energy: -169.339178 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -51.533 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: 171 Temperature: 0.950000 Total energy: -608.271938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.582643 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.001 local terms energy: -165.157896 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -597.350474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.350474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808368 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.001 local terms energy: -166.973644 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.408 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -588.900208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915764 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.002 local terms energy: -162.630158 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.859 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -524.870107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.870107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351799 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -137.906 Base-Backbone interact. energy: 1.287 local terms energy: -142.746405 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -529.322057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.217731 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.388 local terms energy: -135.770084 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -502.071819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.071819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971251 (E_RNA) where: Base-Base interactions energy: -379.450 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.440 local terms energy: -123.081055 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.057 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -520.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255233 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -144.015 Base-Backbone interact. energy: 0.552 local terms energy: -134.871124 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -460.020538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.020538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.939898 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -130.119 Base-Backbone interact. energy: -0.859 local terms energy: -124.893763 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 11.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -468.334703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.334703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.519316 (E_RNA) where: Base-Base interactions energy: -344.252 where: short stacking energy: -130.996 Base-Backbone interact. energy: 1.319 local terms energy: -130.585825 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.755427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.846665 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.001 local terms energy: -155.692664 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.804 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: 172 Temperature: 0.950000 Total energy: -605.771038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.771038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853649 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.001 local terms energy: -161.203221 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -602.284366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515958 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.001 local terms energy: -164.605635 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.856 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -595.818459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097722 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.004 local terms energy: -159.109038 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.665 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -515.702557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.153148 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -138.403 Base-Backbone interact. energy: 1.111 local terms energy: -141.355701 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.325 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -528.829195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.209254 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -146.808 Base-Backbone interact. energy: 1.601 local terms energy: -142.468506 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -509.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.432471 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -145.749 Base-Backbone interact. energy: 0.371 local terms energy: -131.290548 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -41.353 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: 172 Temperature: 1.250000 Total energy: -506.180527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.180527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.592231 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -144.205 Base-Backbone interact. energy: 1.237 local terms energy: -134.922770 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -471.076805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554975 (E_RNA) where: Base-Base interactions energy: -352.423 where: short stacking energy: -131.672 Base-Backbone interact. energy: 0.063 local terms energy: -132.195368 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -452.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.006863 (E_RNA) where: Base-Base interactions energy: -330.051 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.519 local terms energy: -125.436220 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -607.229709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.258069 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.041 local terms energy: -159.941810 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -599.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918226 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -172.709 Base-Backbone interact. energy: 0.193 local terms energy: -157.558406 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.325 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -586.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882643 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.010 local terms energy: -151.508833 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.740455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948751 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -162.927 Base-Backbone interact. energy: 1.151 local terms energy: -158.701031 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.678 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -525.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.638811 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -144.632 Base-Backbone interact. energy: 0.754 local terms energy: -136.179046 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -537.438741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017630 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -151.750 Base-Backbone interact. energy: 0.021 local terms energy: -139.501305 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -42.781 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -503.408311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.408311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.201507 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -138.322 Base-Backbone interact. energy: 1.302 local terms energy: -134.523675 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -480.765900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.765900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.979413 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -140.147 Base-Backbone interact. energy: 1.534 local terms energy: -135.084498 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 14.214 (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: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -482.884103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.884103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388343 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.087 local terms energy: -123.164895 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -469.157112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.157112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.544403 (E_RNA) where: Base-Base interactions energy: -354.140 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.321 local terms energy: -117.083534 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -606.258038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.766898 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.000 local terms energy: -175.373375 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -52.631 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: 174 Temperature: 0.950000 Total energy: -610.093977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.093977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.228247 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.002 local terms energy: -168.697208 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.489419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848945 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.000 local terms energy: -158.952767 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -594.145217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308060 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.002 local terms energy: -152.894445 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -535.354579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650999 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -150.524 Base-Backbone interact. energy: 2.250 local terms energy: -136.695311 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -523.038129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.737251 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -139.240 Base-Backbone interact. energy: 0.164 local terms energy: -134.641135 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -479.165792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.165792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.793279 (E_RNA) where: Base-Base interactions energy: -363.577 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.957 local terms energy: -126.259181 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 11.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -521.740855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.418294 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.115 local terms energy: -135.466645 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -38.565 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -487.982552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157102 (E_RNA) where: Base-Base interactions energy: -368.424 where: short stacking energy: -133.063 Base-Backbone interact. energy: 0.605 local terms energy: -120.337743 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -461.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.252851 (E_RNA) where: Base-Base interactions energy: -350.216 where: short stacking energy: -135.743 Base-Backbone interact. energy: 4.471 local terms energy: -119.507538 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -612.892781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.892781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.080878 (E_RNA) where: Base-Base interactions energy: -449.728 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.010 local terms energy: -163.342304 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.455 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: 175 Temperature: 0.950000 Total energy: -603.929991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063342 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -166.462183 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -601.700969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.814336 (E_RNA) where: Base-Base interactions energy: -447.202 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.005 local terms energy: -154.606864 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -584.410400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638113 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.001 local terms energy: -157.560264 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -536.721619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215149 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -148.668 Base-Backbone interact. energy: -1.948 local terms energy: -139.800599 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -39.579 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -536.435120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760203 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -155.444 Base-Backbone interact. energy: 0.436 local terms energy: -135.076968 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -483.820547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.820547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441423 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.635 local terms energy: -145.236925 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 13.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -518.384917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.827520 (E_RNA) where: Base-Base interactions energy: -379.875 where: short stacking energy: -140.587 Base-Backbone interact. energy: -0.447 local terms energy: -141.506110 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -500.367207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.367207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.611974 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -130.590 Base-Backbone interact. energy: 0.439 local terms energy: -137.238604 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -491.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370970 (E_RNA) where: Base-Base interactions energy: -360.395 where: short stacking energy: -131.078 Base-Backbone interact. energy: 0.823 local terms energy: -132.799264 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.443146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608484 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.000 local terms energy: -160.644863 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.985361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.985361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094823 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.001 local terms energy: -161.235446 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -604.714210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964447 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.001 local terms energy: -164.013075 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.883 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -588.100857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470822 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.005 local terms energy: -156.093730 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.290 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -537.288165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502980 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -146.017 Base-Backbone interact. energy: 4.253 local terms energy: -143.451347 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -530.416187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039416 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -142.883 Base-Backbone interact. energy: 2.346 local terms energy: -143.391897 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -513.689861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.689861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.327924 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.005 local terms energy: -140.832302 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -462.468646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.468646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.796448 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -131.086 Base-Backbone interact. energy: 4.544 local terms energy: -125.698540 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 13.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -500.544664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.538915 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.392 local terms energy: -125.702745 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -486.815014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.815014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.106955 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -139.682 Base-Backbone interact. energy: 1.746 local terms energy: -124.302625 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.469 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: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -608.573939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.680943 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.042 local terms energy: -162.614749 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -608.023012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182095 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.004 local terms energy: -166.868828 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -601.693534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903254 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.001 local terms energy: -162.083712 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -541.940103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193053 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -151.631 Base-Backbone interact. energy: 0.632 local terms energy: -139.183771 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -590.786356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042281 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.292 local terms energy: -157.689415 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -51.826 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -512.335142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089017 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.773 local terms energy: -126.314828 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.306 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -517.442198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173561 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.256 local terms energy: -131.368296 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -533.663143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.389279 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -143.833 Base-Backbone interact. energy: 2.122 local terms energy: -142.559487 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -476.964519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.964519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.574154 (E_RNA) where: Base-Base interactions energy: -352.831 where: short stacking energy: -130.613 Base-Backbone interact. energy: -1.283 local terms energy: -138.460602 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -507.294982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.294982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051310 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -138.545 Base-Backbone interact. energy: 4.515 local terms energy: -134.588959 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -605.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259379 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.289 local terms energy: -160.024936 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -611.675527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.675527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839789 (E_RNA) where: Base-Base interactions energy: -447.753 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.001 local terms energy: -164.086099 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -602.661618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.785969 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.002 local terms energy: -159.807872 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -554.273647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.273647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401066 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.774 local terms energy: -148.879220 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -40.197 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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -580.430214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662514 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.003 local terms energy: -146.182364 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -52.775 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -537.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.487199 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -147.291 Base-Backbone interact. energy: 0.128 local terms energy: -139.660953 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -42.423 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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -507.850585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.850585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.569972 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -141.128 Base-Backbone interact. energy: 0.158 local terms energy: -137.570840 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -509.791411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.618544 (E_RNA) where: Base-Base interactions energy: -375.776 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.137 local terms energy: -135.813491 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -499.190193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.190193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613444 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.132 local terms energy: -132.060489 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -464.810955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.810955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.928302 (E_RNA) where: Base-Base interactions energy: -352.025 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.227 local terms energy: -128.675608 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -608.628976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.828545 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -175.954 Base-Backbone interact. energy: -0.005 local terms energy: -164.385574 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -601.694336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737832 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.003 local terms energy: -155.975200 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -602.768835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125924 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.003 local terms energy: -162.287769 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.686 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -585.860162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972109 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.002 local terms energy: -155.259959 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.767 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -546.098141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.098141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462410 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -147.057 Base-Backbone interact. energy: 2.040 local terms energy: -143.946415 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -41.240 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: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -542.378934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718516 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -153.395 Base-Backbone interact. energy: 1.874 local terms energy: -137.618160 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -41.614 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -535.547767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.936985 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -148.400 Base-Backbone interact. energy: 0.032 local terms energy: -137.624851 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -40.219 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -502.951532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.805900 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -137.612 Base-Backbone interact. energy: 0.204 local terms energy: -132.862983 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -474.857651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607051 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -130.805 Base-Backbone interact. energy: 1.033 local terms energy: -127.107555 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 2.749 (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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.040193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.040193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.402023 (E_RNA) where: Base-Base interactions energy: -335.168 where: short stacking energy: -136.337 Base-Backbone interact. energy: -1.055 local terms energy: -121.178893 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 16.362 (S_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: 180 Temperature: 0.900000 Total energy: -613.006215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326925 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.008 local terms energy: -165.756959 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -601.419269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.542869 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.025 local terms energy: -163.206843 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -593.241133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395532 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.003 local terms energy: -156.164111 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.771 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -592.182901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296406 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -154.149533 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.369 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -556.599919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.599919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788799 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.104 local terms energy: -145.499041 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -43.907 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -533.877193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527463 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.513 local terms energy: -143.762277 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -506.076184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.076184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132715 (E_RNA) where: Base-Base interactions energy: -371.065 where: short stacking energy: -132.074 Base-Backbone interact. energy: -1.280 local terms energy: -136.787206 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -537.436282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386535 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -145.894 Base-Backbone interact. energy: 0.200 local terms energy: -152.650050 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -456.502131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.502131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.322014 (E_RNA) where: Base-Base interactions energy: -341.926 where: short stacking energy: -130.134 Base-Backbone interact. energy: 0.261 local terms energy: -124.657197 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 9.820 (S_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: 180 Temperature: 1.350000 Total energy: -480.071253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956529 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -135.419 Base-Backbone interact. energy: 5.298 local terms energy: -122.531440 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -611.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.093939 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.010 local terms energy: -165.092003 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -609.813895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933907 (E_RNA) where: Base-Base interactions energy: -447.372 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.008 local terms energy: -162.553396 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.627 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -588.891854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.006159 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.011 local terms energy: -154.759153 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.540 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: 181 Temperature: 1.050000 Total energy: -593.136310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252191 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.006 local terms energy: -164.582211 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.578 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -545.736988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223360 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.156 local terms energy: -142.774241 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -519.612191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.612191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312495 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.474 local terms energy: -136.183160 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -532.273745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.273745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.860354 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -156.869 Base-Backbone interact. energy: 4.043 local terms energy: -122.151072 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -510.885720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.022120 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.300 local terms energy: -137.279232 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.944 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -443.257465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.257465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.161385 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -119.138 Base-Backbone interact. energy: 1.224 local terms energy: -128.047695 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 12.904 (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: 181 Temperature: 1.350000 Total energy: -488.834301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.834301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432303 (E_RNA) where: Base-Base interactions energy: -371.098 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.301 local terms energy: -119.033504 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -604.185462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.185462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272418 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.001 local terms energy: -171.791040 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -53.126 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.690604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895495 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.002 local terms energy: -155.949335 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.284 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -601.728673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781221 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.001 local terms energy: -157.604634 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.278 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: 182 Temperature: 1.050000 Total energy: -582.392088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624309 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.038 local terms energy: -151.565332 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.772 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -544.127453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.244758 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.009 local terms energy: -135.718541 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.197609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590753 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.704 local terms energy: -124.428558 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -40.497 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -529.749485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.749485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.316449 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -149.955 Base-Backbone interact. energy: 1.320 local terms energy: -147.189525 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -515.756449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.756449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.228634 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.915 local terms energy: -125.760820 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -493.580748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.580748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.796916 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -136.461 Base-Backbone interact. energy: -1.035 local terms energy: -130.870860 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -447.671281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.671281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.039182 (E_RNA) where: Base-Base interactions energy: -324.391 where: short stacking energy: -119.612 Base-Backbone interact. energy: 3.900 local terms energy: -139.548096 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 12.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -607.676886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146545 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.001 local terms energy: -171.176386 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -608.110672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271091 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.001 local terms energy: -166.169842 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -602.841308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044925 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.290 local terms energy: -165.224929 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -550.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709291 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -150.915 Base-Backbone interact. energy: 0.762 local terms energy: -154.678008 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -43.870 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: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -578.530364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.530364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743185 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.001 local terms energy: -161.960351 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -524.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.241676 (E_RNA) where: Base-Base interactions energy: -385.772 where: short stacking energy: -143.686 Base-Backbone interact. energy: 0.868 local terms energy: -140.337441 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -519.579723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.830348 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -137.993 Base-Backbone interact. energy: -1.997 local terms energy: -122.504032 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.236 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -525.917711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.917711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685738 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.350 local terms energy: -126.669798 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -501.566580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.566580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166795 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -137.207 Base-Backbone interact. energy: 1.024 local terms energy: -127.635977 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -39.729 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -429.881362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.095385 (E_RNA) where: Base-Base interactions energy: -337.224 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.466 local terms energy: -104.405344 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -5.182 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 12.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -606.854742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050843 (E_RNA) where: Base-Base interactions energy: -444.677 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.002 local terms energy: -162.372354 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -599.674353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.127703 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -163.348249 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.050182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415723 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.003 local terms energy: -156.555147 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -554.236766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636048 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -156.513 Base-Backbone interact. energy: 5.337 local terms energy: -146.486794 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -42.773 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -585.414806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641871 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -174.603 Base-Backbone interact. energy: 2.311 local terms energy: -153.424083 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -531.793735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164002 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -144.510 Base-Backbone interact. energy: 0.373 local terms energy: -136.911710 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -514.655965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.784623 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -140.924 Base-Backbone interact. energy: -1.448 local terms energy: -135.868125 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -531.103015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.103015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.544698 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -146.449 Base-Backbone interact. energy: 0.552 local terms energy: -141.085802 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -507.147321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919339 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -138.801 Base-Backbone interact. energy: 2.103 local terms energy: -140.556350 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -437.997912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.997912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.896200 (E_RNA) where: Base-Base interactions energy: -328.632 where: short stacking energy: -124.900 Base-Backbone interact. energy: 1.902 local terms energy: -123.166415 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 11.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -615.035016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.035016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.283430 (E_RNA) where: Base-Base interactions energy: -450.122 where: short stacking energy: -178.797 Base-Backbone interact. energy: -0.247 local terms energy: -164.914712 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -602.572817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776401 (E_RNA) where: Base-Base interactions energy: -444.564 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.001 local terms energy: -158.211768 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -589.316150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475757 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.016 local terms energy: -156.858137 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -582.829383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900067 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.000 local terms energy: -162.538753 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -546.413734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.413734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.834376 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.087 local terms energy: -151.943511 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -43.993 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -517.134776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.964246 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -137.385 Base-Backbone interact. energy: 0.383 local terms energy: -141.580620 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -519.087068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.087068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.440689 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.151 local terms energy: -127.775339 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -41.057 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -502.556214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.556214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.599484 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -139.389 Base-Backbone interact. energy: 1.161 local terms energy: -132.723020 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -519.368807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002870 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -146.914 Base-Backbone interact. energy: 1.205 local terms energy: -133.438446 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -431.941975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.941975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.264775 (E_RNA) where: Base-Base interactions energy: -328.478 where: short stacking energy: -127.966 Base-Backbone interact. energy: -0.065 local terms energy: -113.721043 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 10.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -612.464122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.464122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.618264 (E_RNA) where: Base-Base interactions energy: -445.861 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.124 local terms energy: -166.632674 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -607.112652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.112652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423084 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.003 local terms energy: -168.340051 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.609 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -597.466397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.466397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.601798 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.808656 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -46.810 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -586.848296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078017 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.002 local terms energy: -150.590364 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.997 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -546.310767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.942971 (E_RNA) where: Base-Base interactions energy: -411.207 where: short stacking energy: -155.567 Base-Backbone interact. energy: 2.787 local terms energy: -138.522828 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -41.095 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: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -531.249768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.249768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663947 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -148.869 Base-Backbone interact. energy: 2.462 local terms energy: -143.874996 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 3.414 (S_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: 186 Temperature: 1.200000 Total energy: -503.148873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.148873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761970 (E_RNA) where: Base-Base interactions energy: -369.151 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.563 local terms energy: -135.048459 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -527.999189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.999189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.535160 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -150.373 Base-Backbone interact. energy: 0.516 local terms energy: -132.820537 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -40.983 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -456.618695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.618695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.919897 (E_RNA) where: Base-Base interactions energy: -345.324 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.354 local terms energy: -122.242337 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -514.358377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.358377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813494 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -141.417 Base-Backbone interact. energy: 0.108 local terms energy: -136.087889 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -614.955549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.955549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.158650 (E_RNA) where: Base-Base interactions energy: -454.337 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.003 local terms energy: -160.818463 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -598.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755675 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.875061 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -594.047176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.195422 (E_RNA) where: Base-Base interactions energy: -440.465 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.001 local terms energy: -153.729560 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -604.614802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710752 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.003 local terms energy: -164.630389 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -552.130123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.130123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559640 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.085 local terms energy: -149.133911 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.430 (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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -534.472857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.472857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253738 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.262 local terms energy: -136.723627 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.231 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -511.935938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.935938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410185 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -145.873 Base-Backbone interact. energy: 0.435 local terms energy: -121.074225 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -40.577 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -520.521157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833986 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -138.506 Base-Backbone interact. energy: -1.402 local terms energy: -136.302567 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -38.085 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: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -458.443914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.443914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.147022 (E_RNA) where: Base-Base interactions energy: -340.036 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.738 local terms energy: -129.849693 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 10.703 (S_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: 187 Temperature: 1.350000 Total energy: -525.248354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.248354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517830 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -148.615 Base-Backbone interact. energy: 2.281 local terms energy: -143.800249 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -610.469541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761348 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.001 local terms energy: -168.809311 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -603.722302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758820 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.019 local terms energy: -164.008281 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.764 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: 188 Temperature: 1.000000 Total energy: -596.049824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352621 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.011 local terms energy: -156.192000 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -581.262196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468435 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.590 local terms energy: -152.901934 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -540.620906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.620906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.995315 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -148.660 Base-Backbone interact. energy: 1.381 local terms energy: -149.776802 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -540.846059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.846059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100710 (E_RNA) where: Base-Base interactions energy: -402.507 where: short stacking energy: -143.384 Base-Backbone interact. energy: 1.190 local terms energy: -140.987102 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -522.639356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.639356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779428 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -138.366 Base-Backbone interact. energy: -0.041 local terms energy: -141.902190 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -512.937603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.937603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899489 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.112 local terms energy: -143.969591 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -515.464255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.464255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950412 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.253 local terms energy: -128.251679 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -443.030674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.030674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.723380 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -123.015 Base-Backbone interact. energy: -0.405 local terms energy: -138.770058 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 13.693 (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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -610.378160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.378160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.525198 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.006 local terms energy: -165.802110 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -599.404253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477214 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.003 local terms energy: -163.133009 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -599.334631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569115 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.004 local terms energy: -162.285949 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -587.045856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.045856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214010 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.140300 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -531.384495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.384495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.484783 (E_RNA) where: Base-Base interactions energy: -388.664 where: short stacking energy: -138.123 Base-Backbone interact. energy: 0.624 local terms energy: -144.444833 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -533.499924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.499924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891496 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -139.950 Base-Backbone interact. energy: 2.545 local terms energy: -151.286030 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -526.247394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.283734 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.053 local terms energy: -135.264011 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -528.158129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.158129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724966 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.188 local terms energy: -132.894178 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -42.542 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -510.503098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.503098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748687 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -138.290 Base-Backbone interact. energy: -1.171 local terms energy: -123.880716 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.431 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -452.047397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.987420 (E_RNA) where: Base-Base interactions energy: -346.852 where: short stacking energy: -136.178 Base-Backbone interact. energy: 0.256 local terms energy: -117.391888 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 11.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.818724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154173 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.002 local terms energy: -164.050543 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -51.464 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -603.899432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236789 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -174.214 Base-Backbone interact. energy: -0.001 local terms energy: -167.188271 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.384065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808492 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.123 local terms energy: -150.812076 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -588.981620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230892 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.042 local terms energy: -154.739227 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -530.770969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.513363 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -146.932 Base-Backbone interact. energy: 1.235 local terms energy: -136.027527 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -537.900973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.900973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.144001 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.024 local terms energy: -137.542601 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -37.892 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -551.900077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523866 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -157.490 Base-Backbone interact. energy: 0.227 local terms energy: -139.738507 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -523.770887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.033416 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -145.746 Base-Backbone interact. energy: 2.422 local terms energy: -135.540944 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -42.447 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -497.982943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.982943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.983176 (E_RNA) where: Base-Base interactions energy: -362.740 where: short stacking energy: -130.149 Base-Backbone interact. energy: 0.198 local terms energy: -138.441785 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 3.000 (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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -437.124869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.124869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.764460 (E_RNA) where: Base-Base interactions energy: -322.736 where: short stacking energy: -124.366 Base-Backbone interact. energy: 4.367 local terms energy: -130.395342 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.768847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914107 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.001 local terms energy: -164.281379 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -613.696475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.696475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948128 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -171.219 Base-Backbone interact. energy: 1.174 local terms energy: -167.716890 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -588.880144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058757 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.001 local terms energy: -147.474449 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.641 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -592.500506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043823 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -164.261505 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.009 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -544.854656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.854656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061651 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -148.026 Base-Backbone interact. energy: -1.576 local terms energy: -148.441818 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -39.849 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -546.391097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.391097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757423 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -156.330 Base-Backbone interact. energy: 0.686 local terms energy: -135.221314 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.366 (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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -538.729505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087167 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.420 local terms energy: -137.049100 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -37.419 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -532.255459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.255459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.638710 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.272 local terms energy: -131.821375 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -41.379 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -496.299607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.299607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236846 (E_RNA) where: Base-Base interactions energy: -365.630 where: short stacking energy: -136.232 Base-Backbone interact. energy: 2.168 local terms energy: -133.774892 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -428.874048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.874048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.972543 (E_RNA) where: Base-Base interactions energy: -321.471 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.393 local terms energy: -121.108680 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 14.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -615.959601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.959601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.238572 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.000 local terms energy: -168.125151 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.030 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.081147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194374 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.002 local terms energy: -163.072811 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -50.843 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -599.675104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988829 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.001 local terms energy: -164.419990 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -585.274885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.436613 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.005 local terms energy: -151.353156 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -554.041253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.041253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578441 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.229 local terms energy: -131.447778 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -525.670003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.670003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.368707 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -145.258 Base-Backbone interact. energy: 3.583 local terms energy: -131.959698 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -37.522 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -539.889463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.889463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203983 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -154.044 Base-Backbone interact. energy: 1.198 local terms energy: -127.668574 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -41.611 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -516.249919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212356 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.635 local terms energy: -139.214507 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -497.571238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.571238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435402 (E_RNA) where: Base-Base interactions energy: -361.836 where: short stacking energy: -135.018 Base-Backbone interact. energy: 1.748 local terms energy: -140.347186 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -443.144821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.144821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.954849 (E_RNA) where: Base-Base interactions energy: -335.298 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.255 local terms energy: -119.402186 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 11.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -611.048518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.048518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145674 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.002 local terms energy: -169.392883 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -610.653377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.653377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.985249 (E_RNA) where: Base-Base interactions energy: -448.985 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.003 local terms energy: -161.997628 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -601.257245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524426 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.003 local terms energy: -164.801530 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.555 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -558.887178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968532 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.007 local terms energy: -149.201933 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -583.792953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245325 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.001 local terms energy: -155.357507 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -538.453077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.453077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.670527 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -157.783 Base-Backbone interact. energy: 1.219 local terms energy: -138.900539 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -531.977091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342476 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -148.500 Base-Backbone interact. energy: -1.417 local terms energy: -126.576039 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -508.629999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.629999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.751028 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.187 local terms energy: -142.030728 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -506.065592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.065592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836516 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.981 local terms energy: -129.763944 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -39.811 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -459.293857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.293857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.734671 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -134.691 Base-Backbone interact. energy: 0.313 local terms energy: -120.193665 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 16.441 (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: 194 Temperature: 0.900000 Total energy: -606.903644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.903644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.049264 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.001 local terms energy: -154.901657 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -608.412442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541721 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.468 local terms energy: -166.064236 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -51.660 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -604.152839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393334 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.002 local terms energy: -162.730953 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.457 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -570.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252818 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.089 local terms energy: -144.134782 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -582.187935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322938 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.125 local terms energy: -158.751182 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -544.491605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865302 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -150.553 Base-Backbone interact. energy: 1.520 local terms energy: -137.014527 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -515.923626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422273 (E_RNA) where: Base-Base interactions energy: -371.059 where: short stacking energy: -137.683 Base-Backbone interact. energy: -0.970 local terms energy: -146.393607 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -520.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494387 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -143.502 Base-Backbone interact. energy: 0.740 local terms energy: -144.743948 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -475.181457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.181457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.293216 (E_RNA) where: Base-Base interactions energy: -353.564 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.041 local terms energy: -134.687619 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 13.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -482.831885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.831885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.732351 (E_RNA) where: Base-Base interactions energy: -355.360 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.475 local terms energy: -129.898291 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -609.674849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.847080 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.001 local terms energy: -169.519028 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.191 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: 195 Temperature: 0.950000 Total energy: -603.782377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.782377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017948 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.000 local terms energy: -163.452907 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -52.169 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -598.178722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265499 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.000 local terms energy: -156.734197 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -593.763797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.763797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.277565 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.000 local terms energy: -158.124759 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.599 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: 195 Temperature: 1.100000 Total energy: -558.085334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.085334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.334466 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.753 local terms energy: -141.919466 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -538.735493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.735493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286966 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -148.708 Base-Backbone interact. energy: 1.061 local terms energy: -137.437787 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -43.526 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -541.798607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.798607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934252 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -156.134 Base-Backbone interact. energy: 3.276 local terms energy: -131.815631 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -41.119 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -484.578333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.578333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.795467 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -144.192 Base-Backbone interact. energy: 2.579 local terms energy: -128.391197 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 14.217 (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: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -506.799564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.799564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.504362 (E_RNA) where: Base-Base interactions energy: -383.099 where: short stacking energy: -137.027 Base-Backbone interact. energy: -0.650 local terms energy: -123.755378 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -485.701053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.701053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308950 (E_RNA) where: Base-Base interactions energy: -360.543 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.585 local terms energy: -131.180644 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.593897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.702043 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.211 local terms energy: -163.269108 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.653 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -608.800977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.800977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982209 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.338 local terms energy: -162.236350 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.823 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -601.770192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143754 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.001 local terms energy: -164.967870 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -591.372628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626604 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.293 local terms energy: -155.987882 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -562.838401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.838401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954895 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.165 local terms energy: -146.750811 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.874 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -523.761576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.761576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.850416 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -149.169 Base-Backbone interact. energy: -1.271 local terms energy: -128.741919 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -545.759832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.389379 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -151.636 Base-Backbone interact. energy: 2.496 local terms energy: -139.577940 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -481.076715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031119 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.771 local terms energy: -124.943065 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 14.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -513.359952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.359952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.549709 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.546 local terms energy: -132.841478 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -40.770 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: 196 Temperature: 1.350000 Total energy: -472.532664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.532664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.201169 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -124.824 Base-Backbone interact. energy: -1.001 local terms energy: -129.609480 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -613.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.941205 (E_RNA) where: Base-Base interactions energy: -447.177 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.000 local terms energy: -166.764080 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -610.898868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.898868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061818 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.001 local terms energy: -164.717427 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.998 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: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -594.691954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150043 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.239 local terms energy: -155.654650 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.999 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -590.251736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444363 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.001 local terms energy: -148.583696 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -566.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599825 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -159.713 Base-Backbone interact. energy: 0.546 local terms energy: -148.268621 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -43.026 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -541.555603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.555603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268795 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -145.993 Base-Backbone interact. energy: 3.472 local terms energy: -151.975833 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -516.423229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.648151 (E_RNA) where: Base-Base interactions energy: -380.803 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.492 local terms energy: -136.353729 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -518.414295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.414295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.855864 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -141.347 Base-Backbone interact. energy: 2.098 local terms energy: -139.099341 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -463.509680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.556157 (E_RNA) where: Base-Base interactions energy: -341.562 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.348 local terms energy: -134.645560 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 13.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -484.391177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.391177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.846760 (E_RNA) where: Base-Base interactions energy: -373.719 where: short stacking energy: -137.145 Base-Backbone interact. energy: -1.474 local terms energy: -113.653995 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -602.529347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656484 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.000 local terms energy: -157.732304 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -603.764660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.764660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.068162 (E_RNA) where: Base-Base interactions energy: -447.988 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.001 local terms energy: -156.079023 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -595.351140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692284 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.003 local terms energy: -161.429411 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -592.833906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195106 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.010 local terms energy: -159.807946 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -549.821367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182692 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -161.054 Base-Backbone interact. energy: 2.690 local terms energy: -136.404177 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.884 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -554.672542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.672542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971952 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.202 local terms energy: -140.860282 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -521.286320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.286320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089166 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -151.252 Base-Backbone interact. energy: 2.479 local terms energy: -128.309284 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -516.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.327097 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -146.890 Base-Backbone interact. energy: 3.375 local terms energy: -132.895707 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -505.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657857 (E_RNA) where: Base-Base interactions energy: -383.110 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.702 local terms energy: -122.846402 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -457.559682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.559682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.111647 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -128.999 Base-Backbone interact. energy: 6.760 local terms energy: -135.376582 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 13.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.705327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.855266 (E_RNA) where: Base-Base interactions energy: -449.457 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.002 local terms energy: -162.397020 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.122647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193248 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.004 local terms energy: -163.584223 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -597.599008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773323 (E_RNA) where: Base-Base interactions energy: -443.474 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.000 local terms energy: -154.299183 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.907 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268126 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.003 local terms energy: -157.418937 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.720 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: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -543.104371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.104371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588102 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -150.309 Base-Backbone interact. energy: 2.030 local terms energy: -142.170832 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.484 (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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -555.145384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.145384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.296208 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -155.801 Base-Backbone interact. energy: 1.600 local terms energy: -144.369408 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -533.366971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.366971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.223940 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -150.999 Base-Backbone interact. energy: 1.160 local terms energy: -140.279962 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -520.194171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051626 (E_RNA) where: Base-Base interactions energy: -386.791 where: short stacking energy: -138.064 Base-Backbone interact. energy: 4.325 local terms energy: -138.585786 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -504.751986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.042926 (E_RNA) where: Base-Base interactions energy: -364.226 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.731 local terms energy: -142.086259 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 2.291 (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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -444.665730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.665730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.513985 (E_RNA) where: Base-Base interactions energy: -336.274 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.420 local terms energy: -120.820457 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 12.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -603.594385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775403 (E_RNA) where: Base-Base interactions energy: -446.743 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.000 local terms energy: -157.566541 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -605.192424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267252 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.352521 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.344 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -602.917610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.917610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044335 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.001 local terms energy: -163.474287 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.752 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -593.511721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.511721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600946 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -157.464195 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.204 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -565.485203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.485203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.744159 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.273 local terms energy: -146.128598 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -42.204 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.843061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371154 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -152.879 Base-Backbone interact. energy: 2.167 local terms energy: -152.699094 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -539.816158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054280 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -145.773 Base-Backbone interact. energy: 2.863 local terms energy: -138.680994 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -536.310916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.310916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691407 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -151.999 Base-Backbone interact. energy: 2.613 local terms energy: -135.545462 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -41.802 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -516.709398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.709398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792799 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -147.014 Base-Backbone interact. energy: 1.519 local terms energy: -136.537304 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -428.355208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.355208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.645168 (E_RNA) where: Base-Base interactions energy: -318.043 where: short stacking energy: -120.102 Base-Backbone interact. energy: 0.494 local terms energy: -124.095993 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 13.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -610.739511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.828792 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.001 local terms energy: -166.090348 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -604.352206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873535 (E_RNA) where: Base-Base interactions energy: -440.358 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.002 local terms energy: -164.514289 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -597.848227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376565 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.001 local terms energy: -161.821126 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.546 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -559.258364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621362 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.120 local terms energy: -149.969842 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -42.522 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: 201 Temperature: 1.100000 Total energy: -587.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745766 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.001 local terms energy: -154.404092 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -554.914207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194175 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.264 local terms energy: -152.924239 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -535.941152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.941152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.345360 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -144.132 Base-Backbone interact. energy: 3.379 local terms energy: -144.942389 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -507.793782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.576824 (E_RNA) where: Base-Base interactions energy: -363.010 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.230 local terms energy: -148.337105 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -494.400395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.400395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.429476 (E_RNA) where: Base-Base interactions energy: -375.116 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.026 local terms energy: -125.287474 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -433.562394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.562394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.547855 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.001 local terms energy: -128.688733 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 17.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.827997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.827997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.216661 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.000 local terms energy: -168.910552 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -49.387 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -603.722182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786935 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.004 local terms energy: -158.666817 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -604.953917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.953917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218169 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.071941 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -575.810902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256225 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.472 local terms energy: -150.243967 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -43.072 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -561.630715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458225 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.075 local terms energy: -157.414791 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -574.741444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.741444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959543 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.020 local terms energy: -151.141971 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -49.429 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -531.083881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.083881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693130 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -144.833 Base-Backbone interact. energy: 0.110 local terms energy: -144.109587 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -499.087879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.087879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.920355 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.154 local terms energy: -127.530105 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -456.890179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.681873 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -131.520 Base-Backbone interact. energy: 1.548 local terms energy: -130.888910 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 17.792 (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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -482.661661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.661661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.346008 (E_RNA) where: Base-Base interactions energy: -354.573 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.048 local terms energy: -132.725300 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -608.206795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.206795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450824 (E_RNA) where: Base-Base interactions energy: -441.519 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.008 local terms energy: -166.923669 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -52.193 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.865799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055904 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.042 local terms energy: -166.478837 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -592.817801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940462 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.018 local terms energy: -158.483067 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -564.193563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400083 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.083 local terms energy: -146.807877 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -41.970 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -558.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119739 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -154.073 Base-Backbone interact. energy: 1.026 local terms energy: -148.090005 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.827 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.367922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692921 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.006 local terms energy: -145.649320 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -48.550 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -504.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364817 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -140.319 Base-Backbone interact. energy: 0.989 local terms energy: -127.670919 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -501.983414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.983414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369231 (E_RNA) where: Base-Base interactions energy: -381.513 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.034 local terms energy: -121.821642 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -39.960 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -463.820849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.820849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.497004 (E_RNA) where: Base-Base interactions energy: -343.406 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.329 local terms energy: -132.762059 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 12.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -474.089805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.660717 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.036 local terms energy: -136.217031 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -601.396496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.396496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523809 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.001 local terms energy: -157.112046 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -586.711209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419964 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.025 local terms energy: -154.640359 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -47.395 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -596.804089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.105410 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.456 local terms energy: -155.744902 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.384 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -563.398188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.398188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506588 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.339 local terms energy: -141.339579 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.300297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.300297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476674 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.000 local terms energy: -149.416894 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -552.128639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389465 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.334 local terms energy: -146.592928 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -502.664979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519034 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -137.724 Base-Backbone interact. energy: 1.587 local terms energy: -140.247140 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -523.918841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.918841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423029 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -141.639 Base-Backbone interact. energy: 0.122 local terms energy: -146.451702 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -499.083900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.360382 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.623 local terms energy: -137.475928 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -454.551251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.551251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.219139 (E_RNA) where: Base-Base interactions energy: -333.581 where: short stacking energy: -127.380 Base-Backbone interact. energy: 0.462 local terms energy: -137.099916 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -601.551083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958420 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.001 local terms energy: -163.241892 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.489399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623942 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -166.383 Base-Backbone interact. energy: 1.110 local terms energy: -161.354309 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.144 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -581.726968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904007 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.009 local terms energy: -159.655739 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -588.495100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646626 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.007 local terms energy: -156.465795 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -47.719 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -555.146484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325862 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.323 local terms energy: -150.264674 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -43.432 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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -556.826545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116048 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.048 local terms energy: -142.404506 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -43.146 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: 205 Temperature: 1.200000 Total energy: -516.837215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.837215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.375791 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -154.126 Base-Backbone interact. energy: 1.551 local terms energy: -130.909523 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -513.323921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.140427 (E_RNA) where: Base-Base interactions energy: -383.129 where: short stacking energy: -138.252 Base-Backbone interact. energy: -1.691 local terms energy: -129.320954 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -497.751661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.478462 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.941 local terms energy: -135.682162 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -445.152270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.152270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.286789 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -130.043 Base-Backbone interact. energy: 0.595 local terms energy: -131.183200 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 12.135 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -607.826717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097909 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.005 local terms energy: -163.420843 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -608.443230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.704389 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.003 local terms energy: -168.235880 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.930 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -588.077412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731796 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.006 local terms energy: -158.827171 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -578.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381914 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -151.512271 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.137 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -551.585842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.888864 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.056 local terms energy: -141.863151 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -550.940098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079458 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.032 local terms energy: -149.509715 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -523.669075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.669075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.106863 (E_RNA) where: Base-Base interactions energy: -394.285 where: short stacking energy: -148.263 Base-Backbone interact. energy: 5.847 local terms energy: -135.669208 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -41.016 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: 206 Temperature: 1.250000 Total energy: -497.339552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.339552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.722542 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -138.992 Base-Backbone interact. energy: 0.159 local terms energy: -123.231273 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -495.467127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.467127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.803402 (E_RNA) where: Base-Base interactions energy: -370.318 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.600 local terms energy: -124.889022 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -456.099514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.099514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.171897 (E_RNA) where: Base-Base interactions energy: -350.977 where: short stacking energy: -130.789 Base-Backbone interact. energy: -0.463 local terms energy: -121.732678 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 17.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -604.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793573 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.280 local terms energy: -168.155347 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -49.982 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: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -600.752696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150733 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.003 local terms energy: -162.523324 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.447 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -589.238938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.238938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638240 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.122 local terms energy: -160.176097 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -581.972656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400385 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.000 local terms energy: -158.076334 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -552.060344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586550 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.059 local terms energy: -138.306206 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -560.456925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786666 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.722 local terms energy: -142.898225 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -44.987 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -512.681886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.681886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.445209 (E_RNA) where: Base-Base interactions energy: -374.050 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.093 local terms energy: -143.302057 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -514.045219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.836077 (E_RNA) where: Base-Base interactions energy: -380.313 where: short stacking energy: -144.060 Base-Backbone interact. energy: 1.913 local terms energy: -136.435840 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -479.837073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.914115 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.306 local terms energy: -127.807239 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -443.196996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.196996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.567661 (E_RNA) where: Base-Base interactions energy: -339.239 where: short stacking energy: -130.057 Base-Backbone interact. energy: 4.334 local terms energy: -123.662739 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 15.371 (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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -612.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.582685 (E_RNA) where: Base-Base interactions energy: -447.157 where: short stacking energy: -177.101 Base-Backbone interact. energy: -0.003 local terms energy: -165.422406 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -47.529 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: 208 Temperature: 0.950000 Total energy: -615.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.023492 (E_RNA) where: Base-Base interactions energy: -451.531 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.001 local terms energy: -164.491702 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.768 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: 208 Temperature: 1.000000 Total energy: -596.380406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438131 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.012 local terms energy: -159.144790 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -578.889509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.889509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968888 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.002 local terms energy: -145.551301 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -574.187366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679997 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.002 local terms energy: -157.748963 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -49.735 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -549.436182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483887 (E_RNA) where: Base-Base interactions energy: -413.475 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.565 local terms energy: -135.443716 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -43.062 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -513.342623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.342623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717512 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -145.506 Base-Backbone interact. energy: -1.743 local terms energy: -128.036346 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -516.420171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.420171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990987 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -141.738 Base-Backbone interact. energy: 0.190 local terms energy: -130.452057 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -463.088115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123575 (E_RNA) where: Base-Base interactions energy: -334.972 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.289 local terms energy: -139.862332 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 12.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -451.098846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.098846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.179195 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -131.597 Base-Backbone interact. energy: 0.666 local terms energy: -114.827885 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.215857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.215857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763113 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -170.338901 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.610135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.947612 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.672 local terms energy: -170.701868 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.606 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -601.981776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.981776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079331 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.000 local terms energy: -157.493810 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -585.784630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.784630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.170711 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.043 local terms energy: -152.381515 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -581.014180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252174 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.000 local terms energy: -152.066802 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -543.157863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608062 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.078 local terms energy: -135.232144 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.686 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -552.460050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657552 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.193 local terms energy: -143.328769 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -531.918225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.918225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.601066 (E_RNA) where: Base-Base interactions energy: -390.930 where: short stacking energy: -146.017 Base-Backbone interact. energy: 0.312 local terms energy: -141.983362 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.189 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -485.888421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.977614 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -142.016 Base-Backbone interact. energy: 3.013 local terms energy: -129.294861 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -462.716856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.716856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.083569 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.820 local terms energy: -123.667575 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 12.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -622.544451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.544451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.694287 (E_RNA) where: Base-Base interactions energy: -453.038 where: short stacking energy: -178.628 Base-Backbone interact. energy: -0.165 local terms energy: -169.491215 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.739453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058802 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -164.632152 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.610 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -596.595254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.980031 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.006 local terms energy: -161.752809 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -50.286 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -590.200091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480818 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.001 local terms energy: -160.383688 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -552.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286876 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -154.729 Base-Backbone interact. energy: 4.794 local terms energy: -147.911895 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -574.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572875 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.002 local terms energy: -156.061455 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -552.136754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.285188 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.007 local terms energy: -145.781907 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -41.489 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -517.006654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.006654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887534 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -138.695 Base-Backbone interact. energy: 2.127 local terms energy: -137.188891 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -489.091993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.091993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.064184 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -144.250 Base-Backbone interact. energy: 0.872 local terms energy: -134.949246 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -439.588358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.129357 (E_RNA) where: Base-Base interactions energy: -333.371 where: short stacking energy: -127.652 Base-Backbone interact. energy: -1.353 local terms energy: -118.404753 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 13.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -607.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.456195 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.238 local terms energy: -161.850463 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.180 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.355545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.485238 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.409126 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -594.514710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846373 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.001 local terms energy: -163.282103 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.524 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -589.556616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.770278 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.002 local terms energy: -157.922013 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.772 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -540.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.664025 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -156.232 Base-Backbone interact. energy: 0.327 local terms energy: -135.638958 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -549.107254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.107254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458897 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -155.584 Base-Backbone interact. energy: 0.509 local terms energy: -143.551301 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -42.870 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -555.958098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457848 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.003 local terms energy: -141.542277 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -46.380 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: 211 Temperature: 1.250000 Total energy: -580.571533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086132 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.001 local terms energy: -159.790596 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -505.597033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.597033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.593679 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -141.424 Base-Backbone interact. energy: -1.016 local terms energy: -138.231874 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.181 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -457.847163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.847163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.089245 (E_RNA) where: Base-Base interactions energy: -340.062 where: short stacking energy: -127.612 Base-Backbone interact. energy: 0.110 local terms energy: -128.137268 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -607.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.106527 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.001 local terms energy: -161.042463 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.015407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113379 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.001 local terms energy: -167.668955 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -592.972733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065400 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.009 local terms energy: -152.427520 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.895 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -595.263666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358978 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.001 local terms energy: -152.457693 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.676 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -559.532861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.532861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771286 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.056 local terms energy: -152.331740 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -516.000231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406450 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.730 local terms energy: -132.530381 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -570.886596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025054 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -157.527 Base-Backbone interact. energy: 0.030 local terms energy: -143.235778 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -550.481977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.014733 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.018 local terms energy: -144.319012 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -45.774 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -492.975400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.975400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.120937 (E_RNA) where: Base-Base interactions energy: -368.806 where: short stacking energy: -130.199 Base-Backbone interact. energy: -0.643 local terms energy: -128.672203 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 5.146 (S_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: 212 Temperature: 1.350000 Total energy: -444.422028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.422028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.130324 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -122.384 Base-Backbone interact. energy: -1.283 local terms energy: -124.690882 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -617.095581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.095581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.436319 (E_RNA) where: Base-Base interactions energy: -449.816 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.042 local terms energy: -167.578947 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.929950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161254 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.586 local terms energy: -163.752645 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.858778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090835 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.041 local terms energy: -155.330842 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.758 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -558.449741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755620 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.051 local terms energy: -145.692311 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -581.858929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077848 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -154.461965 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -566.639497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016466 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.004 local terms energy: -136.049325 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -47.672 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -527.416487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859289 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -142.328 Base-Backbone interact. energy: 0.480 local terms energy: -143.780740 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -565.992852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348064 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.001 local terms energy: -145.815234 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.336 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -488.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.359464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.869035 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.327 local terms energy: -121.456383 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -433.980765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.980765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.271151 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -127.548 Base-Backbone interact. energy: -1.191 local terms energy: -113.218009 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 12.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -614.025555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.025555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.239128 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.001 local terms energy: -168.985400 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -594.500108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784695 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.015 local terms energy: -158.993648 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.913059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490200 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.240 local terms energy: -166.518991 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -558.617832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.804612 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.333 local terms energy: -145.354013 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -43.995 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: 214 Temperature: 1.100000 Total energy: -583.626802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.626802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793027 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.004 local terms energy: -156.815372 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.848 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -576.932721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521208 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.002 local terms energy: -148.571882 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -569.734255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001793 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.002 local terms energy: -143.050940 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -49.700 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -509.406572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.406572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727001 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -142.474 Base-Backbone interact. energy: 1.580 local terms energy: -134.685738 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -492.129008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.129008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.937982 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.381 local terms energy: -131.193922 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -444.578957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.578957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.433460 (E_RNA) where: Base-Base interactions energy: -332.131 where: short stacking energy: -126.471 Base-Backbone interact. energy: 0.126 local terms energy: -125.428627 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 12.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -613.481619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.481619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.505969 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.001 local terms energy: -172.103198 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -594.107391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508850 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.001 local terms energy: -161.188472 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -599.146025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258454 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -161.166525 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -589.786479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247500 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.005 local terms energy: -155.192848 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -554.550138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.550138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923170 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.013 local terms energy: -142.881503 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -575.410701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607190 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.001 local terms energy: -153.410273 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.135 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -570.387506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681271 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.001 local terms energy: -144.770754 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -516.367079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.367079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.704401 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -140.064 Base-Backbone interact. energy: 0.385 local terms energy: -128.680989 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -39.809 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -502.017587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.017587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.636607 (E_RNA) where: Base-Base interactions energy: -366.587 where: short stacking energy: -141.155 Base-Backbone interact. energy: -1.371 local terms energy: -138.678130 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -430.325962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.325962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.856274 (E_RNA) where: Base-Base interactions energy: -313.647 where: short stacking energy: -119.232 Base-Backbone interact. energy: 1.218 local terms energy: -131.427488 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.697826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.697826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.789488 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.047 local terms energy: -168.106805 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -597.889011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.097186 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.006 local terms energy: -154.143349 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -50.361 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: 216 Temperature: 1.000000 Total energy: -599.365236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912336 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.610 local terms energy: -157.350638 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -585.681596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827282 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.002 local terms energy: -156.917220 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -588.921203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090795 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.001 local terms energy: -147.136160 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.170 (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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -558.537168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.537168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775037 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -148.387 Base-Backbone interact. energy: 0.321 local terms energy: -156.628821 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -528.049099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.049099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524266 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -141.703 Base-Backbone interact. energy: 1.408 local terms energy: -141.034320 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -39.023 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -564.919275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477196 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.017 local terms energy: -155.773938 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -47.231 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -494.121404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.121404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723402 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.125 local terms energy: -127.299416 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 8.602 (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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -424.433400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.433400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.676962 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.172 local terms energy: -99.273743 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 13.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.784079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.843119 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.011 local terms energy: -172.443510 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.288110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633430 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.002 local terms energy: -157.574654 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -597.337094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717758 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.003 local terms energy: -159.485191 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -597.836739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014614 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.001 local terms energy: -156.515718 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.238 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -583.413274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892836 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.003 local terms energy: -152.402637 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -50.947 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -563.854488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.854488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089227 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.164 local terms energy: -147.150345 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -42.616 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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -518.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591204 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -141.099 Base-Backbone interact. energy: 0.785 local terms energy: -137.046814 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.927 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -561.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449136 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.295 local terms energy: -138.654298 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -488.625437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.625437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.596077 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -142.489 Base-Backbone interact. energy: 0.246 local terms energy: -123.554809 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -441.069316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.069316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.490139 (E_RNA) where: Base-Base interactions energy: -325.670 where: short stacking energy: -116.859 Base-Backbone interact. energy: 0.169 local terms energy: -130.989232 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 15.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.156026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.156026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.531021 (E_RNA) where: Base-Base interactions energy: -449.146 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.043 local terms energy: -162.341987 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.752 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.923279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046852 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.006 local terms energy: -169.011107 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -595.468026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926425 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.117693 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.140 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.685740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.685740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.001667 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.000 local terms energy: -165.203060 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.905 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -554.447733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.447733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846820 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -153.159 Base-Backbone interact. energy: 0.644 local terms energy: -146.738567 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.900 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -579.456272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.456272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683083 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.004084 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.663 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -585.246280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590371 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.002 local terms energy: -158.388923 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -508.581115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.581115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.156137 (E_RNA) where: Base-Base interactions energy: -380.095 where: short stacking energy: -136.784 Base-Backbone interact. energy: 1.528 local terms energy: -130.588638 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -475.445900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.445900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.685510 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.201 local terms energy: -121.210280 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 11.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -493.192540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.192540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.919153 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -139.761 Base-Backbone interact. energy: 0.325 local terms energy: -118.311091 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -599.255913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524148 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.001 local terms energy: -164.128240 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.651729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770810 (E_RNA) where: Base-Base interactions energy: -444.597 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.002 local terms energy: -157.323579 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -599.539437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876620 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -164.972 Base-Backbone interact. energy: 0.443 local terms energy: -166.521726 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -554.399038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558839 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -156.926 Base-Backbone interact. energy: 0.148 local terms energy: -145.135685 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -44.381 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: 219 Temperature: 1.100000 Total energy: -586.768273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926984 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.043 local terms energy: -154.168104 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -585.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964103 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.003 local terms energy: -155.915718 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.474 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -568.198615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458702 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.156 local terms energy: -153.307793 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.183 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -501.998000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.998000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784983 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -133.516 Base-Backbone interact. energy: 1.489 local terms energy: -143.238616 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -472.825278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.825278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.070217 (E_RNA) where: Base-Base interactions energy: -350.770 where: short stacking energy: -140.088 Base-Backbone interact. energy: -1.219 local terms energy: -133.080645 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -501.864064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282511 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -136.513 Base-Backbone interact. energy: 4.245 local terms energy: -129.463995 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -604.029459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.138891 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.004 local terms energy: -163.791399 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.456 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -596.053556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252524 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.000 local terms energy: -159.811346 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -594.148644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395971 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.010 local terms energy: -159.578537 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -556.422892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.422892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.669054 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -159.187 Base-Backbone interact. energy: 0.908 local terms energy: -141.842840 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -586.618870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206757 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -155.106053 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.715710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109067 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.576 local terms energy: -148.521273 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.972 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -514.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706620 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.737 local terms energy: -129.606522 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -35.682 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -560.756102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.553541 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.001 local terms energy: -147.089137 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -499.625960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.153199 (E_RNA) where: Base-Base interactions energy: -362.643 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.193 local terms energy: -137.317844 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -42.298 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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -438.170735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.170735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.008315 (E_RNA) where: Base-Base interactions energy: -328.882 where: short stacking energy: -118.413 Base-Backbone interact. energy: 0.574 local terms energy: -127.700222 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 17.838 (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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.627332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.814777 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -157.586427 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -610.416764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471892 (E_RNA) where: Base-Base interactions energy: -452.918 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.001 local terms energy: -157.552883 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -51.794 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -598.085109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305151 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.042 local terms energy: -159.268068 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.693154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096623 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.046 local terms energy: -160.040244 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -554.874054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143604 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -153.666 Base-Backbone interact. energy: 1.537 local terms energy: -142.044770 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -567.550429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021417 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.003 local terms energy: -143.570332 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.425 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -511.463698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.463698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810894 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -138.877 Base-Backbone interact. energy: 0.173 local terms energy: -135.993024 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -552.624487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881691 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.241 local terms energy: -138.963905 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -491.309006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.309006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.875731 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.647 local terms energy: -139.768510 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -436.505126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.505126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.175018 (E_RNA) where: Base-Base interactions energy: -329.312 where: short stacking energy: -124.338 Base-Backbone interact. energy: -2.276 local terms energy: -119.586963 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 14.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -602.532789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593817 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.001 local terms energy: -160.950440 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.557415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.800038 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.209579 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -604.749740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.749740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132846 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.078868 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.228 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -600.389551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.350277 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.002 local terms energy: -164.097542 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.912248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402494 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.132 local terms energy: -159.615137 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -546.753116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466205 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -154.791 Base-Backbone interact. energy: 0.307 local terms energy: -138.821521 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -563.712383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376604 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.002 local terms energy: -152.409270 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -499.971336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.514064 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -138.779 Base-Backbone interact. energy: 0.785 local terms energy: -123.372430 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -484.401266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.401266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.583622 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -143.068 Base-Backbone interact. energy: 0.351 local terms energy: -130.573554 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -457.130620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632174 (E_RNA) where: Base-Base interactions energy: -350.382 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.620 local terms energy: -117.630792 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -602.032112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147407 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -169.608622 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -600.665753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887766 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.001 local terms energy: -161.677712 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -595.729209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952484 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.000 local terms energy: -151.530899 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.775 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: 223 Temperature: 1.050000 Total energy: -587.017149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.395816 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.001 local terms energy: -149.797207 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.999 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -578.657044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.657044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205699 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.000 local terms energy: -152.215390 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.667 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: 223 Temperature: 1.150000 Total energy: -570.080503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557431 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.002 local terms energy: -155.399033 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -49.031 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -553.438099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827863 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -159.478 Base-Backbone interact. energy: 0.447 local terms energy: -129.553309 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.820655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.820655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410027 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -143.153 Base-Backbone interact. energy: 1.585 local terms energy: -124.367515 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -496.757733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.757733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.256671 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -132.895 Base-Backbone interact. energy: -1.255 local terms energy: -131.831769 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -455.458836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.753116 (E_RNA) where: Base-Base interactions energy: -337.135 where: short stacking energy: -130.071 Base-Backbone interact. energy: 1.438 local terms energy: -132.055357 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 12.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -604.398097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.398097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594062 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.000 local terms energy: -162.841383 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -611.426704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.674656 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -171.237279 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -597.816781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195718 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.009 local terms energy: -161.850199 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -585.632158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775460 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.002 local terms energy: -156.588304 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -573.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.415776 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.044 local terms energy: -145.970814 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.856 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -582.632504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025632 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.000 local terms energy: -157.643664 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -524.245336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.581134 (E_RNA) where: Base-Base interactions energy: -386.273 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.669 local terms energy: -137.639112 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -38.789 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -538.787702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.787702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084472 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -155.155 Base-Backbone interact. energy: -1.144 local terms energy: -139.113519 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -40.138 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -462.177193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.177193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.367157 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.645 local terms energy: -137.551891 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 11.190 (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: 224 Temperature: 1.350000 Total energy: -457.940335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.940335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.975449 (E_RNA) where: Base-Base interactions energy: -346.543 where: short stacking energy: -128.439 Base-Backbone interact. energy: 4.487 local terms energy: -125.919239 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -615.252815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.252815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.349836 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.000 local terms energy: -170.801867 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -602.376868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433651 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.002 local terms energy: -165.035390 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.740146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224685 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.001 local terms energy: -166.313445 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -583.926679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110274 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.001 local terms energy: -147.426880 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -567.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857173 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.001 local terms energy: -150.777226 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -525.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735198 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.551 local terms energy: -131.276881 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -570.441001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876259 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.006 local terms energy: -149.973566 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -548.916670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.916670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346558 (E_RNA) where: Base-Base interactions energy: -412.472 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.303 local terms energy: -136.571689 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -472.873311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.873311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504739 (E_RNA) where: Base-Base interactions energy: -350.148 where: short stacking energy: -136.013 Base-Backbone interact. energy: 1.300 local terms energy: -135.926706 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 11.631 (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: 225 Temperature: 1.350000 Total energy: -468.631266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.631266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911987 (E_RNA) where: Base-Base interactions energy: -357.022 where: short stacking energy: -127.561 Base-Backbone interact. energy: -0.054 local terms energy: -111.836051 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -34.024 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: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -609.335684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.335684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.466003 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.001 local terms energy: -160.837584 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -603.041758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412629 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -172.171 Base-Backbone interact. energy: 0.618 local terms energy: -161.626577 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -593.648766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999162 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.009 local terms energy: -155.081595 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -594.115692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254863 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.239 local terms energy: -163.005566 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -49.940 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: 226 Temperature: 1.100000 Total energy: -564.113148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879926 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.004 local terms energy: -140.940756 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -525.696836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.696836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.771609 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -134.295 Base-Backbone interact. energy: -1.944 local terms energy: -145.576568 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -545.223967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.223967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.459422 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.509 local terms energy: -139.181043 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -559.890280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.890280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192551 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.003 local terms energy: -152.831794 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -508.345390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.407499 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -137.901 Base-Backbone interact. energy: 0.838 local terms energy: -131.740195 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -457.618815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.618815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.396854 (E_RNA) where: Base-Base interactions energy: -341.641 where: short stacking energy: -124.485 Base-Backbone interact. energy: 1.350 local terms energy: -130.106386 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.206792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307550 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.001 local terms energy: -156.509586 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -586.490183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117329 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.052 local terms energy: -163.872402 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -47.806 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -595.229704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484208 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.581 local terms energy: -154.371334 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -588.958212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092840 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.002 local terms energy: -152.878416 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.318 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -590.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429606 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.002 local terms energy: -151.959765 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -552.564556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.564556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726082 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.067 local terms energy: -136.833435 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -511.440223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.440223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813133 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.094 local terms energy: -116.184941 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -562.391809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727947 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.004 local terms energy: -155.206942 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -505.396101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.396101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.860852 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -145.042 Base-Backbone interact. energy: 1.145 local terms energy: -130.168256 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -439.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.954690 (E_RNA) where: Base-Base interactions energy: -328.521 where: short stacking energy: -117.625 Base-Backbone interact. energy: -0.425 local terms energy: -123.007976 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 12.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.513376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.513376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026333 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.002 local terms energy: -171.212121 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -595.383719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594477 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.002 local terms energy: -158.159144 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -589.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147579 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.003 local terms energy: -159.900904 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -592.213725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526703 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.001 local terms energy: -157.362100 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -577.664939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050222 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.003 local terms energy: -153.119156 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -548.816866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184084 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.270 local terms energy: -145.815654 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -578.095304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421048 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.002 local terms energy: -149.597901 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -506.129483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.129483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734003 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -142.083 Base-Backbone interact. energy: 1.459 local terms energy: -132.732959 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -498.649956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.654362 (E_RNA) where: Base-Base interactions energy: -370.633 where: short stacking energy: -137.895 Base-Backbone interact. energy: 0.814 local terms energy: -129.835162 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.538 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -444.627974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.627974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.206004 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.255 local terms energy: -134.431444 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.884181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.884181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084629 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.000 local terms energy: -171.897896 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -591.004189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258896 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.124 local terms energy: -157.114506 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.891 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: 229 Temperature: 1.000000 Total energy: -596.353712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425310 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.298671 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -594.440660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.752994 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.000 local terms energy: -159.987986 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.236106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682546 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.006 local terms energy: -155.782320 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -568.327427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.509982 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.292 local terms energy: -151.246074 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -541.531326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.531326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024680 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.165 local terms energy: -147.381755 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -519.340605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126731 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -148.411 Base-Backbone interact. energy: 1.955 local terms energy: -134.274371 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -515.261461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.261461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.040167 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.218 local terms energy: -127.920087 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -466.161494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.161494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.262592 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.867 local terms energy: -123.628137 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 13.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.062573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.291823 (E_RNA) where: Base-Base interactions energy: -442.330 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.000 local terms energy: -165.961392 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -605.533411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.696710 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.003 local terms energy: -165.173890 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.329 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: 230 Temperature: 1.000000 Total energy: -598.323606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.323606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557680 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.001 local terms energy: -159.557204 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -588.130589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331308 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.009 local terms energy: -163.478122 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -568.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830229 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.089 local terms energy: -142.058931 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.789877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080044 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.072 local terms energy: -141.254252 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.669 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -548.629592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962534 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.912 local terms energy: -147.095022 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -520.864959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125924 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -143.527 Base-Backbone interact. energy: 3.518 local terms energy: -141.914894 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -494.385978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.385978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716546 (E_RNA) where: Base-Base interactions energy: -360.191 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.494 local terms energy: -135.031682 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -462.819764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.819764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.535514 (E_RNA) where: Base-Base interactions energy: -351.549 where: short stacking energy: -139.030 Base-Backbone interact. energy: 4.726 local terms energy: -130.713218 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.496813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814622 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.000 local terms energy: -161.629522 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.575 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -610.062750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.062750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.257920 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.001 local terms energy: -166.392418 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.591 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -598.300291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.471071 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.002 local terms energy: -158.533245 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.219057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.219057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331576 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.044 local terms energy: -155.621741 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -49.266 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: 231 Temperature: 1.100000 Total energy: -580.180369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455251 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.046 local terms energy: -156.411239 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.096 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: 231 Temperature: 1.150000 Total energy: -577.533726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.156819 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.162 local terms energy: -139.770226 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -540.333305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.846308 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.069 local terms energy: -138.677908 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -518.631195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.631195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.751797 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -149.473 Base-Backbone interact. energy: -1.152 local terms energy: -129.949659 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -506.236255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.236255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.529651 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -139.052 Base-Backbone interact. energy: 1.570 local terms energy: -127.991134 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -37.844 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: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -475.672938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.672938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.065358 (E_RNA) where: Base-Base interactions energy: -363.065 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.359 local terms energy: -123.641208 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -606.902990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.902990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254918 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.004 local terms energy: -171.087921 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029039 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.001 local terms energy: -164.810149 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.186984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.186984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658910 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.573740 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.196 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.236916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447136 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.001 local terms energy: -149.230353 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -586.216395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336479 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.313 local terms energy: -169.446551 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.545 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -577.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016288 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -146.244396 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -540.232908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.232908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.490065 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -151.932 Base-Backbone interact. energy: 2.455 local terms energy: -135.934790 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -43.918 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -502.105212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.105212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.654682 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.683 local terms energy: -121.777134 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -512.084460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.438828 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -140.384 Base-Backbone interact. energy: 2.614 local terms energy: -133.670017 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -37.541 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -454.899550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.899550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.639409 (E_RNA) where: Base-Base interactions energy: -349.217 where: short stacking energy: -123.321 Base-Backbone interact. energy: 0.378 local terms energy: -117.800663 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 11.740 (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: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -609.042319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.042319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.548798 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.000 local terms energy: -170.563558 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -598.813412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999723 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.003 local terms energy: -160.700966 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.605 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: 233 Temperature: 1.000000 Total energy: -596.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059376 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.004 local terms energy: -168.006141 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.545 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -593.463144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880185 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.007 local terms energy: -164.560702 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -585.299632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811893 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.012 local terms energy: -148.249318 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.620 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -579.495018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866623 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.003 local terms energy: -146.755683 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -549.510151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941099 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -149.382 Base-Backbone interact. energy: 0.069 local terms energy: -138.611322 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -510.713859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.713859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.986787 (E_RNA) where: Base-Base interactions energy: -389.271 where: short stacking energy: -136.791 Base-Backbone interact. energy: 1.038 local terms energy: -124.754260 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -503.169311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.011320 (E_RNA) where: Base-Base interactions energy: -378.305 where: short stacking energy: -147.104 Base-Backbone interact. energy: 1.056 local terms energy: -128.762400 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -471.274001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.274001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146545 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.245 local terms energy: -129.178246 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.874891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.874891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953040 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.042 local terms energy: -157.693395 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.248 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: 234 Temperature: 0.950000 Total energy: -605.272221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744750 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.122 local terms energy: -163.240018 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.363 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -600.469227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594088 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.001 local terms energy: -160.983480 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -587.479168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678326 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -157.778 Base-Backbone interact. energy: 0.060 local terms energy: -160.734720 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.507 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -587.139268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.139268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370502 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.002 local terms energy: -147.624517 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -52.287 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -567.985334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.985334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132531 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.042 local terms energy: -142.124757 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -541.015473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307557 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.008 local terms energy: -141.529329 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -487.446806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.909094 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -129.642 Base-Backbone interact. energy: 2.600 local terms energy: -122.213120 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -37.099 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -495.784185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.243409 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -141.473 Base-Backbone interact. energy: 1.274 local terms energy: -118.243848 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -455.459502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.459502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.961590 (E_RNA) where: Base-Base interactions energy: -351.358 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.264 local terms energy: -120.338980 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 16.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -605.639850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.736298 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.211 local terms energy: -160.474442 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.811 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -612.296590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.296590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341957 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -176.394 Base-Backbone interact. energy: -0.005 local terms energy: -162.613914 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.878 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -589.473847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605403 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.008 local terms energy: -155.919826 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -595.437710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591647 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.003 local terms energy: -151.166207 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -572.747450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062501 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.001 local terms energy: -147.529779 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.980 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -562.843150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136567 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.005 local terms energy: -143.431914 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -548.786168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.786168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.954198 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.273 local terms energy: -137.648608 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -501.326631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.326631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513768 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -136.844 Base-Backbone interact. energy: 0.287 local terms energy: -127.229143 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -504.676090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.676090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.205872 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -146.762 Base-Backbone interact. energy: 2.558 local terms energy: -119.507818 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -458.009074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.009074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355093 (E_RNA) where: Base-Base interactions energy: -337.675 where: short stacking energy: -130.115 Base-Backbone interact. energy: 6.481 local terms energy: -137.160922 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 10.346 (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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -608.666104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.800953 (E_RNA) where: Base-Base interactions energy: -450.799 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.003 local terms energy: -158.504087 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -596.436422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888912 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.010 local terms energy: -164.512714 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.454 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -602.353403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606232 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.000 local terms energy: -167.874968 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.714271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896425 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.001 local terms energy: -156.236719 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -586.209396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632334 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.002 local terms energy: -155.067629 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.231 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -573.991066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439270 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.187 local terms energy: -155.217624 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -542.759199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.759199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.555056 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -153.032 Base-Backbone interact. energy: 0.245 local terms energy: -135.853349 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -489.808929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.808929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.511414 (E_RNA) where: Base-Base interactions energy: -363.358 where: short stacking energy: -129.849 Base-Backbone interact. energy: 0.445 local terms energy: -127.598515 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -493.623418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.342848 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -138.317 Base-Backbone interact. energy: 3.787 local terms energy: -119.558162 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -41.571 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -474.854641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.854641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.573373 (E_RNA) where: Base-Base interactions energy: -361.578 where: short stacking energy: -140.121 Base-Backbone interact. energy: 0.269 local terms energy: -126.265001 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 12.719 (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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -612.341811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.341811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.473479 (E_RNA) where: Base-Base interactions energy: -447.266 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.004 local terms energy: -165.203612 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -606.060649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266171 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.002 local terms energy: -161.258964 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.572 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.203336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.203336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.324245 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.279 local terms energy: -162.061322 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.281 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -588.865858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900100 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.043 local terms energy: -158.120664 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.773 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -581.620538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.307590 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.001 local terms energy: -166.824639 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -582.144125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.144125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070357 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.022 local terms energy: -153.095058 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -546.428903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.428903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658803 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.030 local terms energy: -133.988655 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -41.821 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -505.526440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746440 (E_RNA) where: Base-Base interactions energy: -372.656 where: short stacking energy: -136.130 Base-Backbone interact. energy: 0.111 local terms energy: -135.245246 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -486.778979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.971048 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -127.974 Base-Backbone interact. energy: 4.019 local terms energy: -128.890892 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -469.236913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.236913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.087401 (E_RNA) where: Base-Base interactions energy: -351.955 where: short stacking energy: -128.146 Base-Backbone interact. energy: -0.263 local terms energy: -126.278634 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.163354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242798 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -169.088351 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -50.584 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: 238 Temperature: 0.950000 Total energy: -602.334863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.888576 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.001 local terms energy: -160.636413 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.038 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.477710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914846 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.005 local terms energy: -167.260190 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -595.696039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.696039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166300 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.159 local terms energy: -161.242525 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -582.704545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.792301 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.004 local terms energy: -153.210147 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.668 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -571.069356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.069356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526987 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.002 local terms energy: -147.069592 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -47.942 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: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -545.508148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068992 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.053 local terms energy: -136.219385 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -510.606780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.900566 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -139.406 Base-Backbone interact. energy: 0.675 local terms energy: -142.833602 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -447.260333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.260333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.521225 (E_RNA) where: Base-Base interactions energy: -330.397 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.512 local terms energy: -125.612590 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -481.591861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.591861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.603293 (E_RNA) where: Base-Base interactions energy: -356.416 where: short stacking energy: -130.003 Base-Backbone interact. energy: -1.416 local terms energy: -124.771223 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -39.172 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -613.623476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.623476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.793916 (E_RNA) where: Base-Base interactions energy: -447.024 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.000 local terms energy: -166.769568 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.443511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.699708 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.001 local terms energy: -170.854868 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -594.011595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327607 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.042 local terms energy: -158.584179 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -593.836153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176826 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.001 local terms energy: -158.743658 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.552 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -592.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440045 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.002 local terms energy: -164.808171 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -51.526 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.214100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308839 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.004 local terms energy: -149.222426 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -547.446330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.446330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814642 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.144 local terms energy: -139.966481 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -525.188685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.188685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.599901 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -147.216 Base-Backbone interact. energy: 6.558 local terms energy: -147.206183 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -443.673074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.673074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.719761 (E_RNA) where: Base-Base interactions energy: -323.997 where: short stacking energy: -124.978 Base-Backbone interact. energy: 1.563 local terms energy: -130.286151 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -499.921691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326893 (E_RNA) where: Base-Base interactions energy: -369.413 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.160 local terms energy: -132.754520 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.637189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.637189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795173 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.002 local terms energy: -165.332141 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -599.465706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550303 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.000 local terms energy: -167.576524 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -47.490 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -597.221656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.455003 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.002 local terms energy: -157.137882 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.468 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -580.186164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449977 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.052084 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -587.269129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.523252 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.003 local terms energy: -148.803173 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -574.175567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150724 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.242 local terms energy: -160.068740 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -546.108261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.108261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300415 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.218 local terms energy: -138.433559 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -502.902625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727339 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -140.833 Base-Backbone interact. energy: 2.869 local terms energy: -134.349878 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 2.825 (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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -490.261833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.261833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.413803 (E_RNA) where: Base-Base interactions energy: -371.093 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.876 local terms energy: -120.444198 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -442.389550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.389550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.235895 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.769 local terms energy: -133.158121 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 9.846 (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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.897464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.897464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132021 (E_RNA) where: Base-Base interactions energy: -445.464 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -163.666744 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.871 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -595.725015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927276 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.182 local terms energy: -159.991431 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -51.197 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: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -612.299089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.299089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341245 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.001 local terms energy: -166.015149 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.008 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -591.530460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866482 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.123 local terms energy: -159.102212 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -579.728818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294531 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.003 local terms energy: -145.070145 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -590.035837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233824 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.000 local terms energy: -151.219937 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.083 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -528.388750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.388750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077125 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.228 local terms energy: -127.259385 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -497.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.920114 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -137.598 Base-Backbone interact. energy: 1.626 local terms energy: -134.696833 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -38.641 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -486.567962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.567962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.408567 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -133.572 Base-Backbone interact. energy: 1.336 local terms energy: -122.604094 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -452.824953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.824953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.305093 (E_RNA) where: Base-Base interactions energy: -343.202 where: short stacking energy: -137.258 Base-Backbone interact. energy: -1.011 local terms energy: -118.091945 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -612.179156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.399187 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.001 local terms energy: -166.065575 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.560 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: 242 Temperature: 0.950000 Total energy: -603.618159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.618159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760201 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -170.502 Base-Backbone interact. energy: 1.454 local terms energy: -157.837242 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -598.600656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953019 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.001 local terms energy: -153.698974 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.080918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276342 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.003 local terms energy: -154.860211 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -47.719 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -589.057671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498076 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.016 local terms energy: -158.387764 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -569.167956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491776 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -146.585566 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -547.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526701 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.157 local terms energy: -145.593746 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -496.560101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.560101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552907 (E_RNA) where: Base-Base interactions energy: -357.386 where: short stacking energy: -132.521 Base-Backbone interact. energy: -1.889 local terms energy: -139.277972 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -510.265798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.265798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.075512 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -138.654 Base-Backbone interact. energy: 1.521 local terms energy: -135.789499 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -457.206687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.206687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.150266 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -122.964 Base-Backbone interact. energy: -1.379 local terms energy: -120.487162 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 11.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.732357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834582 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.122 local terms energy: -168.236233 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.860217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042253 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.809883 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.663 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -593.928214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073642 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.001 local terms energy: -156.517427 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.137099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.137099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464954 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.041 local terms energy: -157.731800 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -584.105073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453881 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.122 local terms energy: -152.406582 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.281 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -572.570216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686838 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.001 local terms energy: -142.059069 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -552.500513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805678 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -156.784 Base-Backbone interact. energy: 1.241 local terms energy: -142.042174 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -47.557 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -497.050095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.050095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.572617 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.723 local terms energy: -121.520682 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -481.892726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.892726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.570292 (E_RNA) where: Base-Base interactions energy: -355.811 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.893 local terms energy: -126.866831 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -467.859042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.859042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.040648 (E_RNA) where: Base-Base interactions energy: -350.507 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.696 local terms energy: -125.838148 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 9.182 (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: 244 Temperature: 0.900000 Total energy: -600.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410453 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -164.935833 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208171 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.231 local terms energy: -161.305961 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.876540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001937 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.002 local terms energy: -165.696327 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -584.223994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714572 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.012 local terms energy: -157.046260 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -572.007763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118114 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.000 local terms energy: -144.437803 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -581.573198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754413 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.004 local terms energy: -152.662100 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.162 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -554.521579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.884623 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.295 local terms energy: -138.111448 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -496.506518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.506518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.220078 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.651 local terms energy: -144.305049 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -478.331690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.331690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.061637 (E_RNA) where: Base-Base interactions energy: -357.618 where: short stacking energy: -134.534 Base-Backbone interact. energy: 0.790 local terms energy: -130.233867 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -460.879301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.879301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.653042 (E_RNA) where: Base-Base interactions energy: -352.128 where: short stacking energy: -133.564 Base-Backbone interact. energy: 1.869 local terms energy: -113.394677 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -600.763504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830312 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.148 local terms energy: -162.500541 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.693 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -608.315858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414393 (E_RNA) where: Base-Base interactions energy: -448.624 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.003 local terms energy: -159.787923 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.259777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.382440 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.000 local terms energy: -157.177377 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -49.141 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -589.939088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308347 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -155.706976 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.445182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746310 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.087 local terms energy: -153.374993 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -554.120651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.120651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.368519 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.189 local terms energy: -137.925530 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.248 (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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -572.957170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187685 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.004 local terms energy: -151.638166 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -500.930654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.784038 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -132.117 Base-Backbone interact. energy: -1.757 local terms energy: -124.926609 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.499 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -487.879296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.268386 (E_RNA) where: Base-Base interactions energy: -358.214 where: short stacking energy: -130.550 Base-Backbone interact. energy: -0.599 local terms energy: -140.129107 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -477.625237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.625237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.900403 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -130.481 Base-Backbone interact. energy: 1.511 local terms energy: -122.739706 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.082 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219557 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.013 local terms energy: -165.917686 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -592.292786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692314 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.000 local terms energy: -160.140121 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -590.892635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253550 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.001 local terms energy: -165.160165 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.012 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -599.715183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.715183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053175 (E_RNA) where: Base-Base interactions energy: -445.264 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.001 local terms energy: -154.787875 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.972 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -568.603293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648144 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -154.400 Base-Backbone interact. energy: 0.138 local terms energy: -158.074247 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -583.021190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.021190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318699 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.003 local terms energy: -150.901280 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.102 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -570.567573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034440 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.130 local terms energy: -154.239334 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.842 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -523.119713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.119713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.478279 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.940 local terms energy: -133.987590 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -484.781032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.781032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044659 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -135.838 Base-Backbone interact. energy: 4.563 local terms energy: -130.277330 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -464.192241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530074 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -124.614 Base-Backbone interact. energy: 0.469 local terms energy: -130.542002 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -609.903486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.936260 (E_RNA) where: Base-Base interactions energy: -444.410 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.525018 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -50.831 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -607.486718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650613 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.002 local terms energy: -163.607200 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -587.196147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.196147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386269 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.124 local terms energy: -154.647848 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.101 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -598.103425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208794 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.240 local terms energy: -160.605619 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -569.113801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525941 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.025 local terms energy: -157.397793 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -580.766035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249104 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.010 local terms energy: -161.542094 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.280628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867423 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.003 local terms energy: -146.351261 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -514.982522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.982522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289786 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -146.903 Base-Backbone interact. energy: 1.395 local terms energy: -123.292854 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -469.973242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.973242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.396372 (E_RNA) where: Base-Base interactions energy: -337.673 where: short stacking energy: -133.817 Base-Backbone interact. energy: 1.140 local terms energy: -136.863846 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -501.372575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.372575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.979012 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -141.823 Base-Backbone interact. energy: 0.001 local terms energy: -127.707330 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -614.400945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.400945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.503486 (E_RNA) where: Base-Base interactions energy: -452.138 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.575 local terms energy: -161.791132 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -604.588990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097146 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.002 local terms energy: -166.238245 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.211318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405253 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.000 local terms energy: -159.905368 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -584.665545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040162 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.003 local terms energy: -155.788019 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.715 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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -567.081845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.691125 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.004 local terms energy: -151.362389 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -572.207695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594248 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.000 local terms energy: -142.108188 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.058 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -588.409678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200268 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -160.684268 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -511.813336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.813336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.072253 (E_RNA) where: Base-Base interactions energy: -387.825 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.601 local terms energy: -123.645875 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -472.948648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.948648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707955 (E_RNA) where: Base-Base interactions energy: -349.784 where: short stacking energy: -133.733 Base-Backbone interact. energy: -1.173 local terms energy: -129.750817 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -498.740304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.740304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.844628 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.625 local terms energy: -121.503992 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -610.027579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.027579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.322873 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.010 local terms energy: -167.339122 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -607.173308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.173308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.294413 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.044 local terms energy: -169.830638 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.408741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730960 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.281 local terms energy: -155.291216 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.639 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.552490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837894 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.001 local terms energy: -158.152723 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.096 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -576.927374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061380 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.030 local terms energy: -163.022585 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -582.411734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605329 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.001 local terms energy: -151.708842 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.059 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -566.291463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932404 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.243 local terms energy: -147.111355 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.809 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -520.379449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.379449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.566924 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -140.413 Base-Backbone interact. energy: 2.982 local terms energy: -133.689777 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -39.349 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -456.689637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.689637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.259902 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.417 local terms energy: -127.410688 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -480.884796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.884796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.729965 (E_RNA) where: Base-Base interactions energy: -368.377 where: short stacking energy: -134.681 Base-Backbone interact. energy: 0.221 local terms energy: -115.633134 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.013943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.408339 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.385 local terms energy: -167.716543 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.195 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -604.303730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.303730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874725 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.001 local terms energy: -164.930443 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -592.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791834 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.212 local terms energy: -153.267556 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.646702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898157 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.001 local terms energy: -160.780524 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -593.562624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786303 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.041 local terms energy: -158.568829 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.987645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327832 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.002 local terms energy: -152.315729 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -51.077 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -562.049848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725566 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.043 local terms energy: -137.625263 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.676 (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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -523.219786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.219786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.446837 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -143.419 Base-Backbone interact. energy: 0.184 local terms energy: -142.909136 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -39.357 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -423.889740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.889740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.758906 (E_RNA) where: Base-Base interactions energy: -309.090 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.226 local terms energy: -119.442989 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 4.869 (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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -468.800515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.800515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726277 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -126.164 Base-Backbone interact. energy: 0.605 local terms energy: -125.071158 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.797760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846323 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.001 local terms energy: -161.271749 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -609.192699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.192699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.266507 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.001 local terms energy: -161.969176 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.502 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: 251 Temperature: 1.000000 Total energy: -590.094816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.139454 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.375398 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.975440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463981 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.434 local terms energy: -165.403540 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -579.506969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956895 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.002 local terms energy: -157.353853 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -575.480947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751293 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.010 local terms energy: -153.132633 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -49.798 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -563.178672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389474 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.173 local terms energy: -151.132493 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -517.983171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366051 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -132.079 Base-Backbone interact. energy: 0.015 local terms energy: -131.713647 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -40.754 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -444.742330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.472508 (E_RNA) where: Base-Base interactions energy: -334.677 where: short stacking energy: -122.528 Base-Backbone interact. energy: 0.711 local terms energy: -114.506633 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -535.175463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.175463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.522114 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.342 local terms energy: -131.813158 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -47.273 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -605.508857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.769888 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.122 local terms energy: -167.256762 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.860 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.851208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257544 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.042 local terms energy: -169.310498 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -597.457339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714842 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.000 local terms energy: -161.404428 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.997 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -587.899191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980723 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -150.848839 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.629 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -586.176977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678990 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.003 local terms energy: -150.669775 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -570.128819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432056 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.002 local terms energy: -156.108102 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -511.342651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.342651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.907716 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.151 local terms energy: -133.403811 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -39.809 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -567.901716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067770 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.002 local terms energy: -149.203373 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -550.705176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896864 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.052 local terms energy: -139.800679 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -438.879486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.879486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.925016 (E_RNA) where: Base-Base interactions energy: -328.078 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.599 local terms energy: -115.247737 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 5.046 (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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -611.184760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.184760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.217807 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.000 local terms energy: -168.258287 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.600 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.440021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930362 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.005 local terms energy: -167.372658 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.527 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -609.435171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761868 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.001 local terms energy: -172.490057 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.226 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -581.749850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025534 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.124 local terms energy: -149.846767 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.326 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -578.065829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350600 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.004 local terms energy: -153.892290 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.075 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -581.957400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046774 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.282 local terms energy: -162.313621 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -514.734849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.734849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751738 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -141.138 Base-Backbone interact. energy: 0.206 local terms energy: -140.287645 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -560.923049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373798 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.048 local terms energy: -145.904341 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -565.950834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070682 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.001 local terms energy: -142.193881 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.578 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -413.224254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.224254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.103131 (E_RNA) where: Base-Base interactions energy: -293.280 where: short stacking energy: -114.963 Base-Backbone interact. energy: 0.146 local terms energy: -125.969302 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -33.430 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -609.584608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734062 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -175.412 Base-Backbone interact. energy: -0.001 local terms energy: -163.819124 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -605.944687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244801 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.631 local terms energy: -167.029882 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.650077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057760 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -166.119816 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.524 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -588.275219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.947057 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.020 local terms energy: -165.171252 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -45.613 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -587.283478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.443794 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.001 local terms energy: -142.406256 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -46.915 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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -573.076381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231592 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.018 local terms energy: -143.401971 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -573.432427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777289 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.019 local terms energy: -156.898769 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.395 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: 254 Temperature: 1.250000 Total energy: -524.606397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.606397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202061 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -140.452 Base-Backbone interact. energy: 0.583 local terms energy: -151.237079 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 5.596 (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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -571.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845170 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.126 local terms energy: -152.075171 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -418.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.737496 (E_RNA) where: Base-Base interactions energy: -309.432 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.295 local terms energy: -118.010456 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -603.069084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.334938 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.005 local terms energy: -158.489202 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.031 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -604.736536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.736536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958783 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.002 local terms energy: -159.512893 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -601.186383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454133 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.722531 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.025 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -594.013205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270719 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.006 local terms energy: -156.845400 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -579.875223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.120413 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.002 local terms energy: -145.800869 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -49.448 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -585.628687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952455 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.006 local terms energy: -152.753170 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -574.841955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257110 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.001 local terms energy: -152.492841 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.540 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -570.929444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207308 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.001 local terms energy: -148.950495 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.520 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -495.101407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.101407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269126 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -129.635 Base-Backbone interact. energy: 0.079 local terms energy: -123.522899 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -418.411819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.411819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.942664 (E_RNA) where: Base-Base interactions energy: -305.192 where: short stacking energy: -117.153 Base-Backbone interact. energy: 0.195 local terms energy: -122.945195 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -614.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.327792 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.001 local terms energy: -167.304329 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.685 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: 256 Temperature: 0.950000 Total energy: -595.923828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085284 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.012 local terms energy: -165.482851 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -50.628 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -593.957531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.190541 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -158.338088 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.551 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -579.343745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734446 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.004 local terms energy: -153.697274 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -584.394977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719374 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -159.498563 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -574.773247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967896 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.004 local terms energy: -142.838551 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.524 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -577.958666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208281 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.002 local terms energy: -154.973558 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -567.606381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876089 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.001 local terms energy: -144.139792 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -481.222805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.222805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.306918 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -139.972 Base-Backbone interact. energy: 2.978 local terms energy: -112.383500 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -456.344962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.344962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.712473 (E_RNA) where: Base-Base interactions energy: -339.046 where: short stacking energy: -123.622 Base-Backbone interact. energy: 1.426 local terms energy: -127.092457 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.661658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070741 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.001 local terms energy: -169.920682 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.143 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -602.148652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.420577 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.046 local terms energy: -161.048433 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.019 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.681764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722083 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.004 local terms energy: -157.720884 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.147 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -588.711731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.711731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733013 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.003 local terms energy: -147.762233 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.998592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125922 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.016 local terms energy: -147.329607 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.741 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -575.899023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027526 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.001 local terms energy: -155.830340 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -18.579 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -578.968826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217749 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -166.052 Base-Backbone interact. energy: 1.310 local terms energy: -144.520943 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.032 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -562.887083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487961 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.044 local terms energy: -151.007093 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -499.913790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.913790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.184116 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.360 local terms energy: -139.403790 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -494.078514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.078514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249446 (E_RNA) where: Base-Base interactions energy: -368.310 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.178 local terms energy: -126.761941 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.599039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.778411 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.240 local terms energy: -166.125085 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.881827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164588 (E_RNA) where: Base-Base interactions energy: -444.008 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.156286 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.099 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.884016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024220 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -165.078726 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -589.836996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046329 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.001 local terms energy: -153.766903 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.899 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: 258 Temperature: 1.100000 Total energy: -575.152019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515313 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.014 local terms energy: -152.944421 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -49.056 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -582.562255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.562255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856753 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.042 local terms energy: -156.040126 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -572.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404318 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.021 local terms energy: -146.572354 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -50.531 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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -561.033215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.253951 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.018 local terms energy: -145.660028 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -50.324 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -510.464337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.411976 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.442 local terms energy: -137.510687 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -509.047980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.391648 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.720 local terms energy: -138.411343 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.012391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.012391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121763 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.612631 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -50.232 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -605.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419369 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.000 local terms energy: -170.446260 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.629 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: 259 Temperature: 1.000000 Total energy: -601.978188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.978188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223041 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.163 local terms energy: -173.027464 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.074 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -599.835850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.835850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927980 (E_RNA) where: Base-Base interactions energy: -441.570 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.000 local terms energy: -158.357954 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.412506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904962 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.003 local terms energy: -163.943885 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -593.858848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964458 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -170.197 Base-Backbone interact. energy: 1.388 local terms energy: -158.768333 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -574.007661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849823 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.004 local terms energy: -153.681354 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -565.798904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.798904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.117456 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.003 local terms energy: -149.866394 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -47.883 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -509.682278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.682278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266598 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -129.258 Base-Backbone interact. energy: 0.527 local terms energy: -133.858524 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -483.968582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.968582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.279866 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -133.328 Base-Backbone interact. energy: -0.253 local terms energy: -130.383320 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.230477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360577 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.002 local terms energy: -165.592061 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -612.572445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.572445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.696103 (E_RNA) where: Base-Base interactions energy: -450.594 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.001 local terms energy: -162.100617 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -593.225607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623558 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.282 local terms energy: -159.426024 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -52.668 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -590.467681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565687 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.036 local terms energy: -156.790097 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -592.656544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.810523 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -155.602594 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -574.217835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.462481 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.003 local terms energy: -144.456719 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -47.577 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -565.773295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073977 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.002 local terms energy: -148.406434 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -558.972763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.500454 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.006 local terms energy: -153.831351 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -511.004617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.004617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.884456 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -145.386 Base-Backbone interact. energy: 5.851 local terms energy: -135.206961 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -494.849993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.849993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.712462 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -126.261 Base-Backbone interact. energy: 0.093 local terms energy: -130.530370 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -38.306 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.793707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189290 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.016 local terms energy: -176.412353 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.340786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570956 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.242 local terms energy: -163.370026 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.836 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -595.736714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235893 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.239 local terms energy: -166.133669 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -584.970237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096793 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.001 local terms energy: -160.727097 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -593.099535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.099535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283774 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.005 local terms energy: -165.927838 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -570.984380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.232665 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.005 local terms energy: -147.762408 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.689 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -570.958024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135516 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.002 local terms energy: -151.015810 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -547.816685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.951663 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.030 local terms energy: -136.315818 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -47.847 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -510.319284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.424913 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -147.130 Base-Backbone interact. energy: 0.436 local terms energy: -131.508460 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -478.300359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.425403 (E_RNA) where: Base-Base interactions energy: -351.354 where: short stacking energy: -134.894 Base-Backbone interact. energy: 1.381 local terms energy: -130.452880 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847237 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.001 local terms energy: -160.069686 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.423055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562672 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.038 local terms energy: -161.285581 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.155 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -596.291705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563614 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.003 local terms energy: -160.000994 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -51.495 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: 262 Temperature: 1.050000 Total energy: -582.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465912 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.004 local terms energy: -149.110263 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.356 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -593.552995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883844 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.331 local terms energy: -162.356386 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -568.279371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820246 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.043 local terms energy: -143.804817 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.158 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -554.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.930068 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.008 local terms energy: -149.603368 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.961 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -560.946355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.946355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009120 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -158.761 Base-Backbone interact. energy: 0.668 local terms energy: -145.896488 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.582 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.859784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.859784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.175835 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -137.514 Base-Backbone interact. energy: 1.226 local terms energy: -119.961732 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -501.988208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.988208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.548760 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -128.800 Base-Backbone interact. energy: -1.093 local terms energy: -133.215860 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.174286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297820 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.001 local terms energy: -167.597187 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -52.267 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: 263 Temperature: 0.950000 Total energy: -598.161476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.161476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.522403 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.005 local terms energy: -162.960066 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -51.095 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -598.095008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.443113 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.067 local terms energy: -156.976617 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -597.182459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316863 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.165 local terms energy: -158.015780 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -50.258 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: 263 Temperature: 1.100000 Total energy: -582.452976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543801 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.005 local terms energy: -148.370900 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -558.014955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213145 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.017 local terms energy: -142.453989 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -48.039 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: 263 Temperature: 1.200000 Total energy: -558.143736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.143736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737369 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.061 local terms energy: -141.870878 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -558.820290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993204 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.169 local terms energy: -129.248760 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -48.221 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -482.788968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.788968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.981815 (E_RNA) where: Base-Base interactions energy: -353.506 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.084 local terms energy: -130.391651 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -494.600922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.600922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.459877 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.672 local terms energy: -121.720501 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.204 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -610.386192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.386192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563530 (E_RNA) where: Base-Base interactions energy: -449.623 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.005 local terms energy: -160.935293 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251232 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.004 local terms energy: -159.355825 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.992580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164514 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.802028 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.495 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -599.770790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974585 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.001 local terms energy: -165.575203 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -580.377808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037892 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.013 local terms energy: -153.956845 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -556.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.060935 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.005 local terms energy: -132.581916 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.232 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -575.351564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.492257 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.001 local terms energy: -155.134505 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -554.007329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373597 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.003 local terms energy: -140.156854 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -513.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.277699 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -137.430 Base-Backbone interact. energy: 2.935 local terms energy: -132.056407 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -493.896713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.896713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276439 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -140.183 Base-Backbone interact. energy: 3.104 local terms energy: -127.104946 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -40.843 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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.916860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016434 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.001 local terms energy: -159.011061 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -604.080090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181606 (E_RNA) where: Base-Base interactions energy: -445.552 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.000 local terms energy: -158.629550 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -50.539 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -589.994576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266806 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.137 local terms energy: -155.658846 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -596.700613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936675 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.238 local terms energy: -163.759857 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.494 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: 265 Temperature: 1.100000 Total energy: -577.559563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741693 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.125 local terms energy: -144.273795 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.021 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -574.039095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408328 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.002 local terms energy: -157.130349 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -555.707214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.459032 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.015 local terms energy: -155.037042 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -555.606726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.606726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869941 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.005 local terms energy: -146.727489 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.122 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -495.404947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.404947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.114835 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -133.736 Base-Backbone interact. energy: -1.404 local terms energy: -132.123476 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -498.222249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.650358 (E_RNA) where: Base-Base interactions energy: -367.313 where: short stacking energy: -139.967 Base-Backbone interact. energy: 0.367 local terms energy: -133.703882 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -611.251826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.251826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467721 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.001 local terms energy: -163.501791 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.391709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.438647 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.131 local terms energy: -170.127955 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -51.340 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -592.325057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660097 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.415 local terms energy: -157.910187 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -584.831265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.831265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309687 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.156 local terms energy: -156.782438 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.015 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -584.281914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401966 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.045 local terms energy: -155.476627 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -589.958798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.958798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048378 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.008 local terms energy: -153.211519 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -549.489559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.127556 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.001 local terms energy: -142.239987 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -552.500496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821726 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.001 local terms energy: -135.138381 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -498.411752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.411752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.983864 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.222 local terms energy: -135.277069 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -495.523371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.523371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787374 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -130.869 Base-Backbone interact. energy: -0.629 local terms energy: -126.282646 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -38.117 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: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.502567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795776 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.004 local terms energy: -166.204993 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.607075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.023083 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.043 local terms energy: -160.176407 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.311671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.654230 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.000 local terms energy: -160.728154 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.103 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -602.829607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141040 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.001 local terms energy: -165.887622 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.155 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -578.345506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554671 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.007 local terms energy: -153.658882 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.209 (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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -576.035843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386906 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.175 local terms energy: -155.710363 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -554.953376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067555 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.000 local terms energy: -140.134300 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -557.910731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658429 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.003 local terms energy: -146.340426 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -496.206780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950381 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -133.896 Base-Backbone interact. energy: 0.323 local terms energy: -130.479179 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -488.484431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.949630 (E_RNA) where: Base-Base interactions energy: -374.543 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.785 local terms energy: -113.620924 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -612.264788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.264788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.535200 (E_RNA) where: Base-Base interactions energy: -448.134 where: short stacking energy: -175.944 Base-Backbone interact. energy: -0.001 local terms energy: -164.401053 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.031442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.031442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164417 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.002 local terms energy: -168.459359 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.116 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.101196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.101196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352859 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -169.122 Base-Backbone interact. energy: 1.874 local terms energy: -165.275819 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.936589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397455 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.004 local terms energy: -150.500555 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -579.478823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685002 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.002 local terms energy: -150.174276 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -574.025054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531308 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.014 local terms energy: -159.430511 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -578.184935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.493809 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.005 local terms energy: -149.947702 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.215 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -547.582237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.582237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051612 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.243 local terms energy: -144.732994 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -498.175137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.175137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827309 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.915 local terms energy: -114.961413 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -38.832 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -519.321180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406986 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -140.681 Base-Backbone interact. energy: 1.806 local terms energy: -140.572927 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -612.359508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.359508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.438842 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.005 local terms energy: -170.337038 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.206836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224552 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.000 local terms energy: -163.810076 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.034 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -607.854124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213381 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.129 local terms energy: -170.043935 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -52.092 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.620121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884416 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.245 local terms energy: -148.164087 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.341542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729441 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.483 local terms energy: -151.037339 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -568.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061829 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.011 local terms energy: -145.354455 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.670 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -567.835443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.835443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085539 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.179 local terms energy: -150.095846 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -553.347230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.347230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567137 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.094 local terms energy: -132.927329 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -495.262092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.262092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.154623 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -136.244 Base-Backbone interact. energy: 3.073 local terms energy: -110.001568 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -509.849810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.849810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408924 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -139.572 Base-Backbone interact. energy: 0.532 local terms energy: -132.247661 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -36.222 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.675919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.675919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716356 (E_RNA) where: Base-Base interactions energy: -449.117 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.001 local terms energy: -161.598678 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -601.394782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672411 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.002 local terms energy: -164.062752 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -599.653922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.767837 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.006 local terms energy: -160.856810 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.957 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.361538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.361538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790916 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.199757 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -578.436733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648748 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.126 local terms energy: -145.561162 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.047 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -572.647724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834427 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.059 local terms energy: -147.732031 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -46.630 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -557.907226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075685 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.001 local terms energy: -142.554211 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -569.457379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681978 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.003 local terms energy: -146.810861 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -507.042394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.042394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.703325 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -142.635 Base-Backbone interact. energy: 1.067 local terms energy: -125.585414 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -485.759203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.759203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.245415 (E_RNA) where: Base-Base interactions energy: -351.494 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.314 local terms energy: -136.436844 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -607.984398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264688 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.004 local terms energy: -165.585932 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.042 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -609.063973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.356932 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.002 local terms energy: -166.901672 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.260550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411124 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.001 local terms energy: -161.024240 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -50.390 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.245146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.341493 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.001 local terms energy: -161.790763 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -583.534548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.611007 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.002 local terms energy: -152.503889 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.777 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.600198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032115 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.002 local terms energy: -151.782002 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -567.048131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383726 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.001 local terms energy: -140.968684 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -49.341 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -564.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323750 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.003 local terms energy: -144.828991 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -481.177237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.177237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979548 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -129.605 Base-Backbone interact. energy: 3.093 local terms energy: -122.238985 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -477.966965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.966965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.121000 (E_RNA) where: Base-Base interactions energy: -356.871 where: short stacking energy: -128.890 Base-Backbone interact. energy: 5.578 local terms energy: -131.827573 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 5.154 (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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.570771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.804243 (E_RNA) where: Base-Base interactions energy: -444.415 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.001 local terms energy: -166.388239 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -601.702222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.702222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.278865 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.041 local terms energy: -166.852975 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -586.252324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858338 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.007 local terms energy: -149.014886 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.454 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: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -597.552199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808149 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.158 local terms energy: -158.599809 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.914 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -583.032071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.032071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131979 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.754239 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.637 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.193521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534982 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -158.317081 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -568.790815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.183441 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -161.029 Base-Backbone interact. energy: 0.197 local terms energy: -149.362140 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -564.878281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068106 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.041 local terms energy: -141.515692 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -46.842 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -504.837210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.837210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.193612 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.013 local terms energy: -126.920241 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -38.097 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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -476.322547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.322547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054602 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -134.120 Base-Backbone interact. energy: 0.178 local terms energy: -109.150798 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -602.081692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228171 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.213 local terms energy: -161.778492 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -46.210 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.795021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869210 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.002 local terms energy: -155.995206 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -50.201 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: 273 Temperature: 1.000000 Total energy: -604.753352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.815142 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.001 local terms energy: -161.985181 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -585.845369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059528 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.003 local terms energy: -148.759230 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -48.357 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.613527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903897 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.000 local terms energy: -158.822681 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.548 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -574.113191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.113191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448792 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.001 local terms energy: -160.843315 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -573.623143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010639 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.009 local terms energy: -152.596525 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -529.238359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.316791 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -148.697 Base-Backbone interact. energy: 2.962 local terms energy: -134.703313 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -535.360767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592951 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.233 local terms energy: -141.668055 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -479.982206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.521197 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -127.340 Base-Backbone interact. energy: 0.551 local terms energy: -129.572702 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -608.221457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.221457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339220 (E_RNA) where: Base-Base interactions energy: -445.170 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.009 local terms energy: -163.160532 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.457 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.281879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.436466 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.000 local terms energy: -167.282646 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -595.317049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645085 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.527973 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -589.296914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464380 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.007 local terms energy: -154.849909 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.941 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -586.122217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281954 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.122 local terms energy: -156.722666 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.983 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -563.290233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.532098 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.639 local terms energy: -141.536896 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -576.378642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642701 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.001 local terms energy: -149.798487 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.023 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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -508.074527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.074527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034345 (E_RNA) where: Base-Base interactions energy: -375.563 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.690 local terms energy: -136.780554 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -526.987338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.198118 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -144.333 Base-Backbone interact. energy: 0.875 local terms energy: -125.153098 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -47.773 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: 274 Temperature: 1.350000 Total energy: -491.344633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.344633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263550 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.590 local terms energy: -130.325446 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -621.956190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.956190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.202923 (E_RNA) where: Base-Base interactions energy: -457.695 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.041 local terms energy: -164.466934 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.974 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.900851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969053 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.001 local terms energy: -158.801145 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -593.721601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001472 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.240 local terms energy: -158.170170 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.478 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -588.216274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479943 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.003 local terms energy: -161.846684 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -582.306113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.306113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.364347 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.412 local terms energy: -147.187519 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -44.917 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -582.888891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122665 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -163.618 Base-Backbone interact. energy: 0.820 local terms energy: -155.616675 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.195 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -562.199900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652399 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.001 local terms energy: -140.205373 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -51.671 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -558.145638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188843 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.003 local terms energy: -143.491097 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -48.979 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: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -510.852051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.740635 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -134.841 Base-Backbone interact. energy: 0.311 local terms energy: -127.630555 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 4.889 (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: 275 Temperature: 1.350000 Total energy: -465.628805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.628805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.881390 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.600 local terms energy: -120.916919 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -605.884867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081805 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.001 local terms energy: -167.850147 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.951 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: 276 Temperature: 0.950000 Total energy: -604.723485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.723485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.801911 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.001 local terms energy: -161.521303 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.286 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -601.212096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.212096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392949 (E_RNA) where: Base-Base interactions energy: -442.779 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.003 local terms energy: -158.610964 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -53.140 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: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -590.840527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884642 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.003 local terms energy: -154.497102 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -590.763951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213162 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -167.101637 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -587.518077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874220 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.004 local terms energy: -157.319257 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -569.053651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.613166 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -167.422 Base-Backbone interact. energy: 1.574 local terms energy: -142.961567 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -561.464892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952464 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.002 local terms energy: -135.850780 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.535 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -499.022460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.022460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684066 (E_RNA) where: Base-Base interactions energy: -359.589 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.073 local terms energy: -140.022247 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -498.206973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.206973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714102 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -137.693 Base-Backbone interact. energy: 0.076 local terms energy: -120.913643 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -612.983230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.983230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.575782 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.001 local terms energy: -171.928196 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.415 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -596.098678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.503212 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.003 local terms energy: -164.167951 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -51.493 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -588.451230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880628 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.108 local terms energy: -163.218009 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.824 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -590.785560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018714 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.002 local terms energy: -162.635082 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.025 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.297356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.297356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459329 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.001 local terms energy: -150.682626 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.362 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.357005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.556053 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -162.843 Base-Backbone interact. energy: 0.014 local terms energy: -155.132181 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -575.624061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944264 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.212 local terms energy: -158.172511 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.079 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -567.718435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165913 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.003 local terms energy: -140.375419 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -478.768033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.768033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.857098 (E_RNA) where: Base-Base interactions energy: -353.640 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.188 local terms energy: -127.028565 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -478.512592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.512592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.226106 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -134.005 Base-Backbone interact. energy: 4.208 local terms energy: -114.194547 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -33.799 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -606.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.006175 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.000 local terms energy: -164.936879 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -601.169449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501722 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.396 local terms energy: -160.553349 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -600.120757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302101 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.044 local terms energy: -165.699204 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.648 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -585.334359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892621 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.240 local terms energy: -156.670123 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -51.076 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -581.964297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115253 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.415 local terms energy: -152.847087 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.773 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -578.742019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898035 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.001 local terms energy: -148.646007 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -48.290 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: 278 Temperature: 1.200000 Total energy: -580.081229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.232987 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.012 local terms energy: -147.855987 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.464 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -566.492797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927123 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.001 local terms energy: -150.261103 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -49.435 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -490.198473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.198473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.917203 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -134.472 Base-Backbone interact. energy: 1.892 local terms energy: -120.712349 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.362 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -482.990601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.990601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.203619 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -133.604 Base-Backbone interact. energy: 1.150 local terms energy: -125.943372 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.901506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101881 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.001 local terms energy: -164.278264 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.014998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.397288 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.010 local terms energy: -163.548774 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.377 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.366253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656806 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.001 local terms energy: -163.732586 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -581.671848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.905645 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.001 local terms energy: -151.197247 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.380342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406695 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.003 local terms energy: -149.426929 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.764336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296081 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.009 local terms energy: -157.056299 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -562.976175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101047 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.004 local terms energy: -140.154323 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -46.139 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -563.820286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.820286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962498 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.002 local terms energy: -137.473466 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.609 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -485.319022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.319022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286255 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -136.979 Base-Backbone interact. energy: 2.427 local terms energy: -123.265277 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -498.290470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.062546 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -134.166 Base-Backbone interact. energy: 1.583 local terms energy: -134.310777 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.029511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166372 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.007 local terms energy: -161.517602 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -50.172 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -593.446150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786441 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.002 local terms energy: -153.300072 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.833 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -589.259902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.259902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699475 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.023 local terms energy: -154.363817 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.720 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -594.230703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.440366 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.002 local terms energy: -163.052349 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -585.466272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032992 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.003 local terms energy: -156.364747 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -585.491525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800855 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.006 local terms energy: -157.588515 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -51.836 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -565.253824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.386632 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.001 local terms energy: -145.245985 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -565.594603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.108238 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.041 local terms energy: -148.035152 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -496.600996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.461571 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.570 local terms energy: -120.439215 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -470.565120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.565120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426881 (E_RNA) where: Base-Base interactions energy: -354.844 where: short stacking energy: -134.139 Base-Backbone interact. energy: -0.305 local terms energy: -118.587113 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -612.186526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.186526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240000 (E_RNA) where: Base-Base interactions energy: -448.512 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.001 local terms energy: -163.727061 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -49.843 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: 281 Temperature: 0.950000 Total energy: -604.530501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.811101 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.011 local terms energy: -164.461812 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.203969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.203969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331425 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.001 local terms energy: -151.426535 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -588.773634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097740 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.007 local terms energy: -155.329604 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.812 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: 281 Temperature: 1.100000 Total energy: -577.972814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379474 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.512 local terms energy: -151.712396 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -576.064654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495916 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.003 local terms energy: -157.389132 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.806 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -555.387410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.007090 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.244 local terms energy: -156.339106 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.766 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -555.575504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424637 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.003 local terms energy: -140.242910 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -503.471625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.471625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.834850 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.412 local terms energy: -134.248547 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -476.434199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.434199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679339 (E_RNA) where: Base-Base interactions energy: -358.827 where: short stacking energy: -135.056 Base-Backbone interact. energy: 0.185 local terms energy: -120.608176 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -605.659862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793725 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -174.402 Base-Backbone interact. energy: -0.012 local terms energy: -160.860291 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.175 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -609.795378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.130888 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.004 local terms energy: -166.299186 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -591.453265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674807 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.002 local terms energy: -155.495226 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.702 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: 282 Temperature: 1.050000 Total energy: -599.896611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.896611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245464 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.001 local terms energy: -157.096630 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.839 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -582.238942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328235 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.907 local terms energy: -143.365218 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.240 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -575.814588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145294 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.122 local terms energy: -150.337098 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -565.822695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384435 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -163.899 Base-Backbone interact. energy: 0.298 local terms energy: -144.721268 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -558.254038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757271 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.001 local terms energy: -140.310217 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -504.014443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.014443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947242 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -135.028 Base-Backbone interact. energy: 0.171 local terms energy: -132.710516 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -487.872232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902518 (E_RNA) where: Base-Base interactions energy: -372.336 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.638 local terms energy: -118.976883 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -613.781418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.781418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.015582 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.000 local terms energy: -171.415014 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -607.644217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.644217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889891 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -168.877 Base-Backbone interact. energy: 0.145 local terms energy: -164.737644 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -604.480864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.480864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.634090 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.003 local terms energy: -157.502291 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.777 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -587.350739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579452 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.000 local terms energy: -152.316553 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -51.175 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -586.252195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506999 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.806802 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.071 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -572.376523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182888 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.042 local terms energy: -159.454412 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -575.709735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860551 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.011 local terms energy: -142.145025 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.691 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -501.999205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.999205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963457 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.292 local terms energy: -139.670998 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -546.939212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.348263 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.010 local terms energy: -139.362546 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -49.732 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -475.588547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.588547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320324 (E_RNA) where: Base-Base interactions energy: -350.709 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.647 local terms energy: -127.964974 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -608.346835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813064 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.001 local terms energy: -168.096934 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.992 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.963508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277886 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.002 local terms energy: -163.423032 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274509 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.002 local terms energy: -158.371665 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -587.107449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184066 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.000 local terms energy: -154.559440 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.629 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -580.157065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648145 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.282 local terms energy: -156.154512 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -567.681768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210760 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.037 local terms energy: -136.742407 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -573.729885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943694 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.027 local terms energy: -153.342918 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -501.746725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.746725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.203795 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.232 local terms energy: -141.964551 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -555.817176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.817176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182682 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -156.890 Base-Backbone interact. energy: 0.401 local terms energy: -152.348023 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -484.019959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.019959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.645719 (E_RNA) where: Base-Base interactions energy: -360.545 where: short stacking energy: -126.065 Base-Backbone interact. energy: 0.714 local terms energy: -124.814082 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -32.389 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -606.177777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.327364 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.001 local terms energy: -170.557865 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -589.957635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179150 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.000 local terms energy: -157.878066 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -591.681201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807653 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.000 local terms energy: -157.409529 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.574 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -590.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098322 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.045 local terms energy: -160.162534 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -574.090381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.308720 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.631 local terms energy: -147.525402 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.411 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -581.464785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.464785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755860 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.001 local terms energy: -158.324196 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -563.613407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713605 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.003 local terms energy: -137.647873 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -566.967518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160324 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.290 local terms energy: -143.636123 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -499.469325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980534 (E_RNA) where: Base-Base interactions energy: -375.015 where: short stacking energy: -134.063 Base-Backbone interact. energy: 0.067 local terms energy: -125.032768 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -35.338 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -496.817520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.817520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641433 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.263 local terms energy: -130.590935 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 1.824 (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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -607.921037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.921037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.168104 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.000 local terms energy: -164.589294 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -594.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769959 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.035 local terms energy: -160.108160 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -595.363513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645866 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.011 local terms energy: -159.685402 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -51.716 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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -590.874619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006609 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.046 local terms energy: -160.168208 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -582.487982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688005 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.002 local terms energy: -147.735856 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -583.191472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525691 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -149.433905 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.799 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -559.286305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494720 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.010 local terms energy: -137.280142 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.573 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -560.610556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.173716 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.607 local terms energy: -147.872890 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -46.958 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -494.166831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.125192 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.756 local terms energy: -127.589816 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -495.259821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.259821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.543375 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.426 local terms energy: -132.511442 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 3.284 (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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.511493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602284 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.001 local terms energy: -155.730896 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -597.621126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.621126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741360 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.004 local terms energy: -161.589264 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.361 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: 287 Temperature: 1.000000 Total energy: -596.035209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.035209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.094225 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.008 local terms energy: -161.589112 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -49.518 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -583.136933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397248 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.001 local terms energy: -160.303005 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.260 (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: 287 Temperature: 1.100000 Total energy: -594.773230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238573 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -166.777626 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -568.859072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625818 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.012 local terms energy: -144.160322 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -568.247521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164750 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.002 local terms energy: -151.996384 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -45.863 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -547.902135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.902135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357851 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.016 local terms energy: -144.314757 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -492.210182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.210182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.116428 (E_RNA) where: Base-Base interactions energy: -359.917 where: short stacking energy: -134.913 Base-Backbone interact. energy: 0.089 local terms energy: -134.288961 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -493.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.646417 (E_RNA) where: Base-Base interactions energy: -372.921 where: short stacking energy: -133.631 Base-Backbone interact. energy: 5.170 local terms energy: -126.895410 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -612.379861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.379861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414503 (E_RNA) where: Base-Base interactions energy: -449.994 where: short stacking energy: -177.438 Base-Backbone interact. energy: -0.001 local terms energy: -162.420024 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -50.596 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -604.847328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.847328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328071 (E_RNA) where: Base-Base interactions energy: -448.626 where: short stacking energy: -177.768 Base-Backbone interact. energy: -0.011 local terms energy: -156.691223 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -52.063 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -594.558525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.558525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046335 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.000 local terms energy: -155.870998 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -603.602559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.602559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692578 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.000 local terms energy: -164.361181 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -49.619 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -584.618227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026929 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.011 local terms energy: -159.862410 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -594.690703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.816144 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.249 local terms energy: -155.540590 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -50.378 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -564.697745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850660 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.003 local terms energy: -144.852236 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -555.000726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569026 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.003 local terms energy: -127.285168 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -509.075075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.075075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210816 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -137.727 Base-Backbone interact. energy: 1.843 local terms energy: -125.129898 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.031 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -474.341075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.341075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120512 (E_RNA) where: Base-Base interactions energy: -354.305 where: short stacking energy: -125.627 Base-Backbone interact. energy: 1.238 local terms energy: -124.053054 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -612.063983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.416480 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.000 local terms energy: -165.963109 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.511 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -600.729493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194876 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.001 local terms energy: -163.504703 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -591.781314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009595 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.568409 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.198647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296897 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.003 local terms energy: -154.281143 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -583.939115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296433 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.027 local terms energy: -157.962823 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.747 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -573.606701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816809 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.042 local terms energy: -150.238474 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -574.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034949 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.003 local terms energy: -158.498123 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.188 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -563.670162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375069 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.017 local terms energy: -149.827120 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -515.657323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.657323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.166193 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.013 local terms energy: -135.859986 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -488.536184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.769078 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -143.598 Base-Backbone interact. energy: -1.136 local terms energy: -127.699870 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.210187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.210187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286823 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.002 local terms energy: -161.074967 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -598.788227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994871 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -164.977 Base-Backbone interact. energy: 0.438 local terms energy: -164.281024 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -597.315859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457734 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.001 local terms energy: -154.604494 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -594.526915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070326 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.001 local terms energy: -163.308599 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.543 (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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -583.852959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102441 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.008 local terms energy: -151.502559 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.907087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122640 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.007 local terms energy: -153.693019 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -45.731 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -580.912087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066138 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -156.234732 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -562.559478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.118185 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.004 local terms energy: -146.992908 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -510.921300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.473734 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -142.669 Base-Backbone interact. energy: 1.137 local terms energy: -126.458272 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -483.659610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.659610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946989 (E_RNA) where: Base-Base interactions energy: -363.344 where: short stacking energy: -134.907 Base-Backbone interact. energy: -0.028 local terms energy: -121.575306 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -621.806468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.806468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.094125 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.000 local terms energy: -170.354331 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -598.060329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236361 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -163.021284 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.242 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -608.877529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105897 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.001 local terms energy: -167.159571 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -592.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088380 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.000 local terms energy: -170.192708 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.254 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -586.631590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965057 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.000 local terms energy: -153.211588 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.768 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -582.370509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704375 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.001 local terms energy: -148.786571 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -50.061 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -569.233760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784150 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.005 local terms energy: -154.958475 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -51.437 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -570.121364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.439996 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.004 local terms energy: -154.154126 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.198 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -507.221445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.221445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726227 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.313 local terms energy: -122.369336 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -39.937 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: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -474.138601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.138601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643614 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -129.145 Base-Backbone interact. energy: -1.496 local terms energy: -125.612307 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 2.505 (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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -607.754722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974082 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.001 local terms energy: -166.771053 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -52.587 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -608.519791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664108 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.122 local terms energy: -163.622119 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.955 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -594.494545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.494545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565536 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.002 local terms energy: -153.227810 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -588.024438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113810 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.006 local terms energy: -162.793547 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.297 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: 292 Temperature: 1.100000 Total energy: -582.441622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024428 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -153.344858 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -572.573068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935408 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.002 local terms energy: -148.330773 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -572.787831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.117834 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.004 local terms energy: -158.851191 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -571.432927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078816 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.001 local terms energy: -152.026346 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -467.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.375140 (E_RNA) where: Base-Base interactions energy: -349.477 where: short stacking energy: -135.381 Base-Backbone interact. energy: -0.920 local terms energy: -120.978051 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -480.737502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.737502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.875969 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.065 local terms energy: -119.695317 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.376731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511993 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.003 local terms energy: -160.750422 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.257128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.585535 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.043 local terms energy: -162.911950 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -607.162426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333532 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.002 local terms energy: -160.433847 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -593.593647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745709 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.157 local terms energy: -152.517890 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -575.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200449 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.002 local terms energy: -143.982940 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -584.112514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471562 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.002 local terms energy: -155.044059 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -570.415607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822146 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.240 local terms energy: -144.010039 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -51.605 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -563.438528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.438528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847400 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.041 local terms energy: -147.937070 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -46.460 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -483.821976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.821976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.334406 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -140.515 Base-Backbone interact. energy: 1.390 local terms energy: -121.278712 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -482.152208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573344 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -136.084 Base-Backbone interact. energy: 0.102 local terms energy: -134.402752 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -609.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361510 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.212827 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -600.910295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930267 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.000 local terms energy: -166.555719 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -596.232462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313457 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.004 local terms energy: -159.319707 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -580.786235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167578 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.280 local terms energy: -158.737439 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.024 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -606.872542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056085 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.569 local terms energy: -167.663326 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.829159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891947 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.007 local terms energy: -155.484338 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -570.098056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218434 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.002 local terms energy: -143.353335 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.546 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -588.933801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473632 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.000 local terms energy: -161.235795 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -504.391583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.391583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.861291 (E_RNA) where: Base-Base interactions energy: -374.697 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.549 local terms energy: -131.615876 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -505.295260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.295260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021155 (E_RNA) where: Base-Base interactions energy: -372.660 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.005 local terms energy: -141.356225 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -603.720759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163975 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.000 local terms energy: -167.127841 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.443 (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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -601.158116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.368805 (E_RNA) where: Base-Base interactions energy: -444.689 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.677863 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -599.869592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.869592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016520 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.000 local terms energy: -157.762100 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.462 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -600.403404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605174 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.401 local terms energy: -164.341299 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.298 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -583.606077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802165 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.002 local terms energy: -158.476770 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.502 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -575.803914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.046299 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.003 local terms energy: -148.395914 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -562.508312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.508312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586534 (E_RNA) where: Base-Base interactions energy: -421.858 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.003 local terms energy: -140.725483 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -48.422 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -569.314406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672935 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -163.668 Base-Backbone interact. energy: 0.231 local terms energy: -151.557099 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -508.513465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.513465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.849032 (E_RNA) where: Base-Base interactions energy: -378.786 where: short stacking energy: -132.073 Base-Backbone interact. energy: 0.299 local terms energy: -130.362361 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -38.696 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: 295 Temperature: 1.350000 Total energy: -550.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214892 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.491 local terms energy: -147.369548 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -607.499451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.499451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.585006 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.002 local terms energy: -156.523472 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.775 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: 296 Temperature: 0.950000 Total energy: -597.941408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109687 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.001 local terms energy: -163.129487 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.003889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157383 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.002 local terms energy: -154.197470 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.217 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: 296 Temperature: 1.050000 Total energy: -595.415898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902266 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.000 local terms energy: -165.164564 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.895 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.871607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300361 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.004 local terms energy: -148.249224 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -577.499289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893450 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.002 local terms energy: -139.331620 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -571.273157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.273157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672466 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.132 local terms energy: -150.517832 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -565.988584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.252454 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.014 local terms energy: -149.367807 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -556.413081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.599074 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.001 local terms energy: -135.745009 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.684 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -497.856379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.856379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.016790 (E_RNA) where: Base-Base interactions energy: -372.921 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.345 local terms energy: -125.750905 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -617.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.685658 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.016 local terms energy: -172.754441 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -51.443 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: 297 Temperature: 0.950000 Total energy: -600.794275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.037254 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.003 local terms energy: -158.595106 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -590.145769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.145769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285136 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.003 local terms energy: -151.740436 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.260 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -579.307662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518007 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.004 local terms energy: -152.232611 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.025 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: 297 Temperature: 1.100000 Total energy: -585.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600090 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.579 local terms energy: -166.743235 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -589.871124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009837 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.003 local terms energy: -149.701582 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -579.664565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170391 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.002 local terms energy: -147.191097 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.973 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: 297 Temperature: 1.250000 Total energy: -565.147945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349108 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.003 local terms energy: -140.886645 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -49.745 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -547.492443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.099085 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.003 local terms energy: -140.814570 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -48.102 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -502.337474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.337474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648176 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -139.723 Base-Backbone interact. energy: 2.503 local terms energy: -130.446748 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -620.090817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.090817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.408527 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.042 local terms energy: -177.049350 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.806480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944366 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.004 local terms energy: -156.029331 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -578.629249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697282 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.587 local terms energy: -151.638263 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -46.857 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.180285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245080 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -166.729 Base-Backbone interact. energy: 0.902 local terms energy: -151.805795 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -589.787621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967254 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.002 local terms energy: -150.125032 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.311569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103108 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.197 local terms energy: -154.533419 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.588 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -573.470427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696273 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.011 local terms energy: -148.410870 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -561.638787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193869 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.055 local terms energy: -146.142102 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -545.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879119 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.017 local terms energy: -135.978729 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -475.818452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.611841 (E_RNA) where: Base-Base interactions energy: -366.327 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.013 local terms energy: -111.271658 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -604.007420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465525 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.003 local terms energy: -163.683122 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -594.920906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111300 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.000 local terms energy: -159.288576 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.447641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661838 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.243 local terms energy: -160.528617 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -583.140506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321887 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.017 local terms energy: -154.063231 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.038 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -576.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252259 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.003 local terms energy: -150.413332 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -579.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458581 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.009 local terms energy: -153.304618 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -573.268190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880590 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.009 local terms energy: -145.628192 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.712 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -572.121140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.121140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393720 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.376481 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.527 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -547.030950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.030950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511795 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.157 local terms energy: -140.412344 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -467.636738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.636738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.233225 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.274 local terms energy: -109.708168 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -605.128257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349642 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.001 local terms energy: -170.339219 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.303775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405178 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.022 local terms energy: -158.522153 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -51.050 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -591.398450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633564 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -164.087 Base-Backbone interact. energy: 0.717 local terms energy: -155.588855 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.977010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142543 (E_RNA) where: Base-Base interactions energy: -439.238 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.041 local terms energy: -150.863536 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -574.895416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279745 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.001 local terms energy: -149.406722 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.417 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -560.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566081 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.007 local terms energy: -140.362163 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.455 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.416990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792543 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.009 local terms energy: -152.408898 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.907 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -573.859975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088744 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -161.002 Base-Backbone interact. energy: 0.077 local terms energy: -151.317348 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -49.639 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -553.268796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.268796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534150 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.003 local terms energy: -152.644003 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.177 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -485.975348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.975348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.256479 (E_RNA) where: Base-Base interactions energy: -363.608 where: short stacking energy: -127.923 Base-Backbone interact. energy: 0.445 local terms energy: -128.093567 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 5.281 (S_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: 301 Temperature: 0.900000 Total energy: -609.838725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953509 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.001 local terms energy: -161.111630 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -600.639116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.639116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948958 (E_RNA) where: Base-Base interactions energy: -445.743 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.002 local terms energy: -155.717423 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -588.767074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891888 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.167 local terms energy: -159.372803 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -584.073418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317630 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.000 local terms energy: -158.828766 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -589.489090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123766 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.004 local terms energy: -156.456997 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -572.696827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965030 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.001 local terms energy: -154.585506 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -568.512364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666852 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.001 local terms energy: -151.961100 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -48.835 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -561.879204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210218 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.001 local terms energy: -138.184747 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.279 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -556.627139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938145 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.005 local terms energy: -148.180744 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -473.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.112529 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.271 local terms energy: -119.291941 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -34.188 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: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -608.085515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.085515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199007 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.001 local terms energy: -164.482789 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -601.151046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508370 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.002 local terms energy: -166.027961 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.150577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203524 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -154.574455 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -51.649 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -583.396484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078394 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.010 local terms energy: -165.024803 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -579.788847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059407 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -171.887 Base-Backbone interact. energy: 1.155 local terms energy: -148.768579 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.376 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -587.709996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.709996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069292 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.122 local terms energy: -157.168505 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -569.107243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160950 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -139.507241 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.672 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.622394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688862 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.002 local terms energy: -148.393877 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -555.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.608724 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.003 local terms energy: -139.904118 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.854 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -456.168531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.168531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820734 (E_RNA) where: Base-Base interactions energy: -347.915 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.094 local terms energy: -110.812217 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -617.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.202044 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.000 local terms energy: -176.669933 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.799 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -593.209213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.590393 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.002 local terms energy: -156.020109 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.411 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: 303 Temperature: 1.000000 Total energy: -595.502331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866868 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.042 local terms energy: -154.032533 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.104 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -586.471928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675033 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.240 local terms energy: -149.689788 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.175 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -577.517736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726749 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.014 local terms energy: -155.155094 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -573.887410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041656 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.347177 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -575.484998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716126 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.010 local terms energy: -154.733171 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -563.807446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210890 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.296 local terms energy: -144.412676 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -557.277979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.277979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455282 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.001 local terms energy: -148.452364 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.144 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -456.832615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.832615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.896581 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -127.692 Base-Backbone interact. energy: 1.731 local terms energy: -123.687970 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -613.506736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.601841 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.002 local terms energy: -169.571657 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -592.221212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739187 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.003 local terms energy: -156.629753 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.867 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -593.904075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.904075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218985 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.002 local terms energy: -161.325305 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -587.163847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513383 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.001 local terms energy: -163.812789 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -581.535154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666845 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.696 local terms energy: -157.487654 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.703 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -570.554926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841907 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.282 local terms energy: -140.982246 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.619985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768073 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.001 local terms energy: -148.699773 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -48.681 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.088035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118313 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.008 local terms energy: -143.375327 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -568.661722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820962 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.282 local terms energy: -145.928426 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -49.374 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -465.917012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.250409 (E_RNA) where: Base-Base interactions energy: -348.442 where: short stacking energy: -137.670 Base-Backbone interact. energy: 4.796 local terms energy: -125.603648 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 3.333 (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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.461287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632108 (E_RNA) where: Base-Base interactions energy: -443.418 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.213267 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.630 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646907 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.000 local terms energy: -160.557140 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -592.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.061658 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.002 local terms energy: -157.898868 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.572 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -597.300996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.300996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711724 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.042 local terms energy: -160.121239 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.140 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -584.576199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152695 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.002 local terms energy: -161.522494 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.195 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -582.790306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163981 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.001 local terms energy: -157.289283 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -558.576147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632356 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.011 local terms energy: -139.375503 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -562.162628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.421043 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.000 local terms energy: -145.884229 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -549.622620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.622620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312905 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.066 local terms energy: -148.570995 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -46.510 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -487.592484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.592484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.818823 (E_RNA) where: Base-Base interactions energy: -354.990 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.948 local terms energy: -134.880685 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 3.226 (S_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: 306 Temperature: 0.900000 Total energy: -607.193519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.193519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199972 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.122 local terms energy: -162.512473 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -611.175152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.175152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247954 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.001 local terms energy: -171.382885 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -594.224735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275235 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.240 local terms energy: -150.658869 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -580.180489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215926 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.016 local terms energy: -150.271657 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.674 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -578.951961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145711 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.002 local terms energy: -153.190485 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -50.564 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -567.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494538 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.003 local terms energy: -143.035984 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -50.429 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -565.447635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884048 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.009 local terms energy: -157.224198 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -570.403102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732155 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -138.253435 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -569.884587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384284 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.004 local terms energy: -141.662125 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -50.018 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -465.095724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.095724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.674443 (E_RNA) where: Base-Base interactions energy: -351.651 where: short stacking energy: -135.006 Base-Backbone interact. energy: 0.839 local terms energy: -117.861971 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -605.363329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.447895 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.631 local terms energy: -160.501971 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.142778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347520 (E_RNA) where: Base-Base interactions energy: -444.665 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.124 local terms energy: -156.557970 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -599.964200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201347 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.001 local terms energy: -158.821982 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.924372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167075 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.002 local terms energy: -152.143151 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.864830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252666 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.002 local terms energy: -150.463427 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -573.632306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777647 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.165 local terms energy: -156.045522 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -565.239102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316319 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.125 local terms energy: -148.554882 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -50.151 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -570.980839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107581 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -165.028 Base-Backbone interact. energy: 1.440 local terms energy: -147.839308 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.302 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -544.742933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.742933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260606 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.005 local terms energy: -146.546881 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.319 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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -476.736963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.943100 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.566 local terms energy: -117.626718 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 7.206 (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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -610.380026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764016 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.002 local terms energy: -170.982000 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -591.734934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837779 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.002 local terms energy: -154.168778 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.715428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509807 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.001 local terms energy: -161.776634 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -582.665029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883941 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.000 local terms energy: -156.527005 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -576.749111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946296 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.001 local terms energy: -150.476902 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -574.961810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163284 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -165.969 Base-Backbone interact. energy: 0.117 local terms energy: -145.636060 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -568.254483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.254483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783094 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -160.623 Base-Backbone interact. energy: 0.299 local terms energy: -148.148336 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -558.804707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981096 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.282 local terms energy: -140.873584 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -560.491970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685750 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -162.385 Base-Backbone interact. energy: 0.290 local terms energy: -131.274035 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -44.848 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -456.214334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.711095 (E_RNA) where: Base-Base interactions energy: -343.442 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.980 local terms energy: -113.288866 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610835 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.001 local terms energy: -167.196487 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -610.578820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.578820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699849 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.001 local terms energy: -167.571380 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -598.480168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680144 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.008 local terms energy: -153.594283 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.221 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -585.135289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544699 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.007 local terms energy: -152.699275 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -574.237057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.561637 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.001 local terms energy: -151.660534 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -50.366 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -574.665595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777559 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.001 local terms energy: -153.495301 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -557.600398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.889873 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -166.646 Base-Backbone interact. energy: 1.084 local terms energy: -141.662137 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.603 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -556.346739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468506 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.027 local terms energy: -148.426320 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -46.880 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -546.989161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411520 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.006 local terms energy: -143.729218 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.305 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -474.881138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.881138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200739 (E_RNA) where: Base-Base interactions energy: -359.402 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.393 local terms energy: -118.405305 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 3.320 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -619.491812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.491812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.602380 (E_RNA) where: Base-Base interactions energy: -444.399 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.000 local terms energy: -175.462571 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -606.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.630779 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.239 local terms energy: -167.835606 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -591.904436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.099047 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.001 local terms energy: -158.534673 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.280 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -583.341043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.611505 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.558831 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.958 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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -592.689664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115986 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.043 local terms energy: -152.463871 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -578.201015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.201015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.714793 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.011 local terms energy: -147.469135 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -49.448 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -568.037471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285715 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.005 local terms energy: -147.801473 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -565.774106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994865 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.003 local terms energy: -148.223670 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -51.099 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -550.041143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407802 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.006 local terms energy: -136.311505 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -484.400951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.400951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.729618 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.663 local terms energy: -112.755999 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.320696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862133 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.000 local terms energy: -175.289323 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -613.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.176161 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -171.388199 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -52.433 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -605.963055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025291 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.001 local terms energy: -167.555614 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -580.589660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.589660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839870 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.045 local terms energy: -152.720608 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -585.072943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164200 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.315499 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.643 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: 311 Temperature: 1.150000 Total energy: -564.435678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.435678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843551 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -142.058978 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -47.505 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -568.346261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891721 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.042 local terms energy: -146.486975 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -50.755 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -560.070661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506890 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.013 local terms energy: -142.643573 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.207 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -565.816223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273213 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.001 local terms energy: -156.900535 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.516 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -483.369676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.369676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198471 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -126.894 Base-Backbone interact. energy: -0.283 local terms energy: -118.880526 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -615.949768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.151432 (E_RNA) where: Base-Base interactions energy: -450.328 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.001 local terms energy: -165.822316 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.899 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -607.377577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677783 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.246635 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -596.823919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886262 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.002 local terms energy: -157.592020 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -578.097500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.097500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519092 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.002 local terms energy: -150.194540 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -568.029898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190866 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -161.225 Base-Backbone interact. energy: 1.919 local terms energy: -152.429655 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.689 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.203243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410958 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.001 local terms energy: -150.829611 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -566.048355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553705 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.002 local terms energy: -154.037623 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.266 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -567.231344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534585 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.575 local terms energy: -153.881395 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -565.370284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524144 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.007 local terms energy: -140.869400 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.248 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -479.933293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.933293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253503 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -135.300 Base-Backbone interact. energy: 0.351 local terms energy: -119.391673 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -605.879469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.879469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056165 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.002 local terms energy: -159.526322 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -604.363539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496559 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -161.586532 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -51.203 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: 313 Temperature: 1.000000 Total energy: -601.119862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.278147 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.001 local terms energy: -167.213696 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.839790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.839790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311556 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.003 local terms energy: -153.238362 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -586.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978817 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.002 local terms energy: -147.327084 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -574.571156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739083 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.011 local terms energy: -151.990624 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -567.509296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065898 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -164.923 Base-Backbone interact. energy: 0.231 local terms energy: -145.658210 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -563.639229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346194 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.007 local terms energy: -149.395169 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -563.383644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015733 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.600 local terms energy: -146.881849 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.790 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -484.280424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.280424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.657428 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -141.400 Base-Backbone interact. energy: 1.006 local terms energy: -107.356416 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.636354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.636354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766788 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.002 local terms energy: -167.193267 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -602.614580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898905 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.046 local terms energy: -158.070575 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.900 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -593.360359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595911 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.068 local terms energy: -161.402548 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.893 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: 314 Temperature: 1.050000 Total energy: -592.265521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553632 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.000 local terms energy: -159.150013 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -580.016628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275977 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.008 local terms energy: -158.113780 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.110 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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.554991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768797 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.041 local terms energy: -153.812933 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.249 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -568.105854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295966 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.003 local terms energy: -139.695293 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.832 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -568.104560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422972 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.122 local terms energy: -150.358120 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -558.248752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.708496 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.020 local terms energy: -150.849284 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -465.851154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.851154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402109 (E_RNA) where: Base-Base interactions energy: -342.229 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.108 local terms energy: -128.065738 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.952865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373927 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.006 local terms energy: -164.708239 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.352 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -605.693721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.693721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934609 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.004 local terms energy: -167.423136 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -595.845875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981512 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -156.422917 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -584.034002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.034002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230648 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.001 local terms energy: -148.482287 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.870257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298473 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.002 local terms energy: -152.911159 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -571.368309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738654 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.240 local terms energy: -150.551583 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -563.971248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504076 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.002 local terms energy: -146.848951 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -566.368831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.368831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783202 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.003 local terms energy: -143.038618 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -546.797916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.797916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903376 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -160.784 Base-Backbone interact. energy: 2.551 local terms energy: -134.668687 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -49.344 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -465.169275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.169275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171299 (E_RNA) where: Base-Base interactions energy: -347.853 where: short stacking energy: -124.444 Base-Backbone interact. energy: 0.697 local terms energy: -122.998101 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -614.506996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.506996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.734921 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.000 local terms energy: -169.292526 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -605.050601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.169378 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.164 local terms energy: -162.690931 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.963 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -594.420522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557282 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.043 local terms energy: -160.741284 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.006 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: 316 Temperature: 1.050000 Total energy: -587.018651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.667563 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.005 local terms energy: -156.034624 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -563.561779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711176 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.018 local terms energy: -143.620154 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -579.476781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462420 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.792769 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -563.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.776355 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.304 local terms energy: -151.639630 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -561.024072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398288 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.240 local terms energy: -150.082140 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -51.747 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -555.314062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.314062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.518349 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.001 local terms energy: -146.594191 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -465.849620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.110624 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -135.324 Base-Backbone interact. energy: 1.328 local terms energy: -111.060039 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 3.261 (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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -609.341609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.626140 (E_RNA) where: Base-Base interactions energy: -449.346 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.709403 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -603.810732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.810732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.845598 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.005 local terms energy: -160.560903 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.410 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -598.314675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.717300 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.159 local terms energy: -168.197935 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.430 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: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -585.809434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102016 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.007 local terms energy: -155.587703 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -48.658 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.768951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976352 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.007 local terms energy: -160.212314 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.725 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -565.899439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.014405 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.001 local terms energy: -131.610071 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -48.961 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: 317 Temperature: 1.200000 Total energy: -573.114477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.465595 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.002 local terms energy: -152.144201 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.792 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -560.397018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.397018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.761483 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.122 local terms energy: -140.473202 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.055 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -562.231005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.231005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424903 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.013 local terms energy: -156.017953 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -51.090 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -461.303472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.303472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.425859 (E_RNA) where: Base-Base interactions energy: -354.963 where: short stacking energy: -131.163 Base-Backbone interact. energy: 1.002 local terms energy: -109.826044 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -609.536837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.536837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.805636 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.166 local terms energy: -165.090406 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -609.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.513944 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.001 local terms energy: -168.938634 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -598.901326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.298460 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.001 local terms energy: -163.999229 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -47.127 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.509677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687660 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.004 local terms energy: -157.106452 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.512 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: -579.324320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809908 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.057720 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.270 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -563.641046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878040 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.025 local terms energy: -147.684409 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.673 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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -570.598565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.774381 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.239 local terms energy: -157.281797 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -558.532655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930710 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.002 local terms energy: -143.849872 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.450 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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -555.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.983726 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.005 local terms energy: -143.655800 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -49.583 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -475.900258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.217249 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -132.675 Base-Backbone interact. energy: 0.481 local terms energy: -115.683969 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -606.563679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.775891 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.370 local terms energy: -160.236734 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -602.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535248 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.003 local terms energy: -165.401697 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.025 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.663627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062118 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.003 local terms energy: -160.783455 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.756 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -578.206177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374786 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.001 local terms energy: -153.559774 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.909 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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -583.521400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629853 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -158.502569 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -562.853641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275452 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.157 local terms energy: -145.650703 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -576.917870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024853 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.167 local terms energy: -145.893070 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -568.968230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.968230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.488484 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.840632 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -49.574 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: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -556.336592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.336592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249014 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.003 local terms energy: -139.225369 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -455.700028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.700028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.929786 (E_RNA) where: Base-Base interactions energy: -341.162 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.307 local terms energy: -117.893310 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -618.157469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.157469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.261720 (E_RNA) where: Base-Base interactions energy: -450.422 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.004 local terms energy: -167.835816 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -608.136099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.136099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213469 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.002 local terms energy: -164.647376 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -51.337 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: 320 Temperature: 1.000000 Total energy: -601.583987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.583987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.861467 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.002 local terms energy: -163.265115 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.288 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -591.865642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012393 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.004 local terms energy: -159.936470 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.717 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -571.047984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.047984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473533 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -161.698 Base-Backbone interact. energy: 0.305 local terms energy: -149.414926 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -569.169695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521328 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.156 local terms energy: -147.737140 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.265 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -580.318504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455468 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.576 local terms energy: -155.912932 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.981 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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -563.795150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722302 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.001 local terms energy: -155.293966 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -567.869590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.209733 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.006 local terms energy: -134.236869 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -475.445833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.445833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.046289 (E_RNA) where: Base-Base interactions energy: -365.463 where: short stacking energy: -133.631 Base-Backbone interact. energy: 0.419 local terms energy: -114.002188 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 3.600 (S_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: 321 Temperature: 0.900000 Total energy: -605.658926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771915 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.692014 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -607.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088203 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.000 local terms energy: -165.699489 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -52.987 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.427798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536441 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.105 local terms energy: -151.437953 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -50.117 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -594.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260916 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -172.371 Base-Backbone interact. energy: 0.003 local terms energy: -151.196225 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.900 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -574.117776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.155279 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.002 local terms energy: -147.122425 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -575.854765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146987 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.003 local terms energy: -145.721676 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -570.188799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680733 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.002 local terms energy: -146.472826 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.572 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: 321 Temperature: 1.250000 Total energy: -567.058594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.058594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788313 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.003 local terms energy: -152.655067 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -551.126030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.126030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158877 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.008 local terms energy: -137.712471 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -488.840130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.840130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.205413 (E_RNA) where: Base-Base interactions energy: -368.179 where: short stacking energy: -138.981 Base-Backbone interact. energy: 4.017 local terms energy: -129.043636 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 4.365 (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: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.592268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.592268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701182 (E_RNA) where: Base-Base interactions energy: -448.129 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.004 local terms energy: -161.568400 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.171 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -613.796098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.796098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126100 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.122 local terms energy: -169.284068 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -50.954 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.707660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304965 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.197792 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.709 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: 322 Temperature: 1.050000 Total energy: -593.014278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542317 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.619 local terms energy: -168.476711 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -588.925327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135643 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.294 local terms energy: -155.775450 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -578.326703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565939 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -155.733870 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -564.632671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048054 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.000 local terms energy: -145.823500 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -46.162 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -566.937599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186381 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.001 local terms energy: -148.173699 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -568.814970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084559 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.007 local terms energy: -150.837394 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.621 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -488.718837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.488386 (E_RNA) where: Base-Base interactions energy: -367.612 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.097 local terms energy: -122.779205 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -611.334433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.334433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.612664 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -167.729 Base-Backbone interact. energy: 0.074 local terms energy: -167.994758 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.491098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854955 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.001 local terms energy: -161.491862 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -586.943542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988299 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.001 local terms energy: -153.101468 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.449 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -600.579998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930176 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.004 local terms energy: -157.081314 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -580.558027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838119 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.001 local terms energy: -156.928950 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -571.144697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413850 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.002 local terms energy: -138.068021 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.498 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -564.901317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411427 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.001 local terms energy: -137.454388 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -568.697472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720867 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.001 local terms energy: -149.017229 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.819 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -526.042356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.711644 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.002 local terms energy: -135.666138 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -471.990848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.990848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.019096 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -130.761 Base-Backbone interact. energy: -0.814 local terms energy: -121.554454 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -611.073225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.073225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324584 (E_RNA) where: Base-Base interactions energy: -450.701 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.122 local terms energy: -160.501041 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.080 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.695627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931733 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.289 local terms energy: -156.761317 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -608.156995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.366277 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.042 local terms energy: -167.143943 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -585.054244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551967 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.002 local terms energy: -155.095337 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -576.796116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035546 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.002 local terms energy: -157.671714 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.755 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.905754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174135 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.002 local terms energy: -146.080906 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -574.859495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267734 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.004 local terms energy: -141.701709 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.151 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -562.611958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035604 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.046 local terms energy: -159.534606 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -45.636 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -553.142737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.142737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.407142 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -153.462 Base-Backbone interact. energy: 0.006 local terms energy: -144.763746 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -45.357 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -496.207712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.207712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221048 (E_RNA) where: Base-Base interactions energy: -367.282 where: short stacking energy: -136.012 Base-Backbone interact. energy: 2.301 local terms energy: -132.240165 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -607.056224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273958 (E_RNA) where: Base-Base interactions energy: -451.712 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.001 local terms energy: -155.560399 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945996 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.003 local terms energy: -160.285091 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.066245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316718 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.000 local terms energy: -163.421160 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -580.590856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639000 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.122 local terms energy: -152.239006 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -591.083431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.808810 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.291 local terms energy: -160.958202 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -577.461718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665916 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.826 local terms energy: -161.177764 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -48.801 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -555.555265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973440 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.013 local terms energy: -139.523637 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -45.506 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -558.233037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872965 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.001 local terms energy: -141.417947 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -552.925387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.925387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572308 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.003 local terms energy: -144.952574 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -491.067698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656749 (E_RNA) where: Base-Base interactions energy: -365.332 where: short stacking energy: -127.614 Base-Backbone interact. energy: 1.434 local terms energy: -127.759242 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -612.610256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.610256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.757769 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.001 local terms energy: -169.361556 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -608.426596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813830 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.000 local terms energy: -164.420644 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -584.642705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.201964 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.002 local terms energy: -150.514159 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.520883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822839 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.005 local terms energy: -155.043496 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.285921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427029 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.157 local terms energy: -164.125843 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.983 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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.848139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096824 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.002 local terms energy: -154.655948 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -574.364382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645431 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.001 local terms energy: -153.106440 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -558.257973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560977 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.001 local terms energy: -151.678261 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -543.969111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.969111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.112092 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.003 local terms energy: -131.000556 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.143 (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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -478.958457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.958457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.653501 (E_RNA) where: Base-Base interactions energy: -366.238 where: short stacking energy: -130.815 Base-Backbone interact. energy: 1.317 local terms energy: -118.731729 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.722268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026250 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.008 local terms energy: -162.058511 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -601.364734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522976 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.001 local terms energy: -160.921147 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -48.186 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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -584.454020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950805 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.002 local terms energy: -157.039920 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -47.064 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -586.220826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590767 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.289 local terms energy: -151.647297 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.969 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -578.132504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291876 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.060 local terms energy: -151.387900 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -51.647 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -565.219240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350876 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.000 local terms energy: -146.297956 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -566.475567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742974 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.001 local terms energy: -149.883590 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.177 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -559.045907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.045907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610361 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.002 local terms energy: -149.964690 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -555.177719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433422 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.002 local terms energy: -137.421623 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.256 (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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -480.584879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.584879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.819661 (E_RNA) where: Base-Base interactions energy: -352.907 where: short stacking energy: -133.396 Base-Backbone interact. energy: 3.898 local terms energy: -132.811585 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.848080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997358 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.003 local terms energy: -167.951043 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -600.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679424 (E_RNA) where: Base-Base interactions energy: -435.045 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.003 local terms energy: -165.668474 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -597.679723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797618 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.002 local terms energy: -164.500064 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -571.543017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844101 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.002 local terms energy: -149.343013 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.161869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.567862 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.002 local terms energy: -158.720300 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -590.370572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613292 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.001 local terms energy: -165.665484 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.846 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -550.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.224863 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.018 local terms energy: -133.468171 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -558.939161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514805 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.014 local terms energy: -144.464820 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -47.245 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -559.421808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.818290 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.016 local terms energy: -142.958091 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -509.769951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.438066 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -136.907 Base-Backbone interact. energy: 0.353 local terms energy: -128.196468 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -40.801 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.692458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.692458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.835123 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.000 local terms energy: -164.441139 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -608.437153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.578481 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.003 local terms energy: -162.068674 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.612 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -602.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.475898 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.123 local terms energy: -164.796805 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -581.872471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033952 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.000 local terms energy: -147.161328 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -578.171202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443819 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.000 local terms energy: -154.837779 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -576.545368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712896 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.005 local terms energy: -154.195983 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -560.154051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.154051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288396 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.030 local terms energy: -146.209408 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -557.642103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.642103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912942 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.007 local terms energy: -152.899987 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.989 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -550.565239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.565239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015976 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.334 local terms energy: -139.005554 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.451 (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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -502.929356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984078 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -133.986 Base-Backbone interact. energy: -2.008 local terms energy: -143.936554 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.629998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.629998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741582 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.123 local terms energy: -163.729343 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -605.673698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852098 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.000 local terms energy: -165.654998 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -597.974304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158353 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -176.084 Base-Backbone interact. energy: -0.003 local terms energy: -158.623349 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.552745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258562 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.002 local terms energy: -160.975545 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -577.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094695 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.002 local terms energy: -149.089321 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -47.436 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -567.219674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973094 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.124 local terms energy: -143.366957 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -575.155891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464898 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.001 local terms energy: -139.865915 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -45.580 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -554.349594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582135 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.272 local terms energy: -149.723466 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -555.877579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404335 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.217 local terms energy: -141.413237 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -503.065792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.065792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968346 (E_RNA) where: Base-Base interactions energy: -368.095 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.656 local terms energy: -135.216692 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -39.815 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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.805759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.908987 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.693104 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -604.128962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.128962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362036 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.577 local terms energy: -163.969160 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -606.460597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.460597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.190392 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.595 local terms energy: -169.945104 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -595.070829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542069 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.007 local terms energy: -163.160525 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -597.344784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.654337 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.004 local terms energy: -162.602968 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -570.623190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.623190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201374 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.002 local terms energy: -141.119853 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -48.517 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -553.925655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436036 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.006 local terms energy: -154.203368 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -567.202177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.443615 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.003 local terms energy: -147.743669 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -549.825392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.825392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385132 (E_RNA) where: Base-Base interactions energy: -405.382 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.014 local terms energy: -145.151612 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -489.962909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.962909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745864 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -142.894 Base-Backbone interact. energy: 3.861 local terms energy: -132.647794 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 2.783 (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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.638391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.638391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799055 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.005 local terms energy: -161.631274 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.134 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: 332 Temperature: 0.950000 Total energy: -600.615600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872673 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.314 local terms energy: -155.296505 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -598.300290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564720 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.997458 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.935731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.935731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260918 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.004 local terms energy: -160.123862 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -572.564422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727015 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.045 local terms energy: -144.081685 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -45.962 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -578.742473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001877 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.018 local terms energy: -150.648339 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.539 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -568.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980739 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -161.169 Base-Backbone interact. energy: 0.558 local terms energy: -152.852518 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -545.640741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.640741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.817219 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.024 local terms energy: -134.438990 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -559.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.795098 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.042 local terms energy: -148.797064 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -484.094869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.094869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922227 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.799 local terms energy: -125.579285 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -606.733968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829081 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.001 local terms energy: -162.344184 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.784 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -599.355979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.701364 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.594 local terms energy: -163.552684 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -604.851631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.851631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036231 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -176.550 Base-Backbone interact. energy: -0.007 local terms energy: -160.789286 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -592.739520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395500 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.280 local terms energy: -157.218611 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.418 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -588.707463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.707463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976618 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.166 local terms energy: -149.279316 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -579.826186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152296 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.002 local terms energy: -155.478864 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -563.343687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.926059 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.166 local terms energy: -151.736749 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -565.003127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.003127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461306 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.123 local terms energy: -151.909350 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.222 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -555.688722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.945285 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.212 local terms energy: -139.362131 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -473.274901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.274901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.101395 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.954 local terms energy: -122.137509 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -612.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.419440 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.002 local terms energy: -174.615414 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.155 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.464909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.630094 (E_RNA) where: Base-Base interactions energy: -449.893 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.736025 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -595.061325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343758 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.002 local terms energy: -154.917032 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.198 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -591.630630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833680 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.001 local terms energy: -166.757351 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.091 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: 334 Temperature: 1.100000 Total energy: -586.843138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014264 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.290 local terms energy: -163.028438 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -582.056988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768707 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.001 local terms energy: -155.447427 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -49.621 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: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -569.079679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306522 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.010 local terms energy: -141.160766 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.134 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -570.909351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178442 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.055 local terms energy: -158.785429 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.881 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -559.384187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.384187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584444 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.002 local terms energy: -144.233867 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.250 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -488.770540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.770540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727447 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -134.810 Base-Backbone interact. energy: -1.404 local terms energy: -135.843130 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.263151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.263151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.345547 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.003 local terms energy: -168.490611 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -604.138856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247352 (E_RNA) where: Base-Base interactions energy: -448.430 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.000 local terms energy: -155.817333 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -602.573252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907300 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.239 local terms energy: -162.813282 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -51.121 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: 335 Temperature: 1.050000 Total energy: -590.280490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.280490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397859 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.852710 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519503 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.003 local terms energy: -155.433470 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.017098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.180471 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.240 local terms energy: -155.191350 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -568.092955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778773 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.576 local terms energy: -149.537738 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -49.967 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: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -575.856787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315929 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -158.416329 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -563.952256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141998 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.002 local terms energy: -152.657147 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.873 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -504.668461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418233 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -140.331 Base-Backbone interact. energy: 1.859 local terms energy: -136.688286 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260965 (E_RNA) where: Base-Base interactions energy: -445.184 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.041 local terms energy: -161.035400 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -610.508802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.636421 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -176.974 Base-Backbone interact. energy: -0.001 local terms energy: -162.629523 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.906 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -596.732096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881098 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.002 local terms energy: -160.459335 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -592.504608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778321 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.001 local terms energy: -160.379954 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -585.230657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.230657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.512669 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.081 local terms energy: -158.295703 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -589.801940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090147 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.001 local terms energy: -156.976226 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -571.376081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.649941 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.001 local terms energy: -147.156310 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.779 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -565.304031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745579 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.024 local terms energy: -149.796134 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -567.636806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956767 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.128 local terms energy: -151.105640 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -503.775474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.775474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362383 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -137.949 Base-Backbone interact. energy: -1.010 local terms energy: -125.926648 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.791637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.791637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922285 (E_RNA) where: Base-Base interactions energy: -447.724 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.001 local terms energy: -163.197033 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -603.272134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.272134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443321 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.157 local terms energy: -161.579481 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -600.662940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.976630 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.001 local terms energy: -158.249676 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.911698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171101 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.021 local terms energy: -147.773879 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -576.432962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.432962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805569 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.003 local terms energy: -152.015460 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -571.241180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548527 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.043 local terms energy: -150.058632 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.325 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -577.533529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975672 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.000 local terms energy: -151.248469 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -553.021477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413224 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.000 local terms energy: -141.398399 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -46.233 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -553.473556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828971 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.001 local terms energy: -140.600988 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -496.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.978990 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -140.133 Base-Backbone interact. energy: -0.025 local terms energy: -133.476317 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.140347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622772 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.077 local terms energy: -167.412093 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.742 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922454 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.164 local terms energy: -157.997219 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306363 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.455 local terms energy: -162.705198 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -587.156496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755636 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.001 local terms energy: -152.617714 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.053 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -590.913259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253930 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.013 local terms energy: -155.944279 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.257 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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -577.678209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961815 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -150.806033 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -571.247631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574158 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.011 local terms energy: -152.949252 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.133 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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -566.161411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417094 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.002 local terms energy: -141.551555 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.176 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -501.685582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.685582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.383917 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -146.116 Base-Backbone interact. energy: 6.363 local terms energy: -121.118719 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -540.720341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.165309 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.003 local terms energy: -139.660451 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -48.682 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.775590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.775590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.078505 (E_RNA) where: Base-Base interactions energy: -451.461 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.287 local terms energy: -162.330491 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -52.273 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -606.598738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000973 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.000 local terms energy: -162.182628 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.012 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.585457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792849 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.775740 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.707 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.980253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553897 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.000 local terms energy: -150.558069 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -566.824997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974752 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.247 local terms energy: -143.914598 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -582.721861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.721861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915194 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.000 local terms energy: -165.781385 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -47.680 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -570.984631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093306 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.043 local terms energy: -149.470786 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.983 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -558.153521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.153521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459262 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.002 local terms energy: -142.486617 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -47.138 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -485.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.816052 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -125.383 Base-Backbone interact. energy: -1.682 local terms energy: -136.959312 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 4.859 (S_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: 339 Temperature: 1.350000 Total energy: -559.318480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.318480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705998 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -155.819 Base-Backbone interact. energy: -1.087 local terms energy: -150.657861 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.182249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438803 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.000 local terms energy: -160.755976 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -48.670 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -605.373462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.461416 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.001 local terms energy: -164.443314 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -603.714710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.875349 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.029 local terms energy: -168.196767 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -585.954814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155845 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.157 local terms energy: -152.053217 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -46.880 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -586.215196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.349672 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.575 local terms energy: -152.713180 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -561.810303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033225 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.586 local terms energy: -151.285408 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -581.072449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.072449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185940 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.002 local terms energy: -152.131184 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.087 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -547.523651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.523651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708101 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.001 local terms energy: -132.138336 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -553.100320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331028 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.000 local terms energy: -151.644648 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.262 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -493.212423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.758117 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -130.233 Base-Backbone interact. energy: 2.927 local terms energy: -124.520963 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -602.607917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075609 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.592 local terms energy: -162.429925 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -602.738676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965583 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.082217 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -592.791906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076031 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.002 local terms energy: -160.755697 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.117 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -586.595620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773423 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.000 local terms energy: -153.160636 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.773 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -583.749390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088815 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.008 local terms energy: -162.604384 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -578.171856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429356 (E_RNA) where: Base-Base interactions energy: -426.792 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.283 local terms energy: -151.354414 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -558.718843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271587 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.001 local terms energy: -144.961681 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -562.024310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.447908 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.001 local terms energy: -148.286835 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.853 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -560.363480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.777796 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.004 local terms energy: -139.796180 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -48.925 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -464.630114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.630114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.895381 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -129.025 Base-Backbone interact. energy: 0.008 local terms energy: -111.247649 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -614.700309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.700309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.929150 (E_RNA) where: Base-Base interactions energy: -449.491 where: short stacking energy: -175.601 Base-Backbone interact. energy: -0.043 local terms energy: -165.394582 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -603.401130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433791 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.030 local terms energy: -162.822520 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -50.885 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -597.481222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897442 (E_RNA) where: Base-Base interactions energy: -445.552 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.001 local terms energy: -152.344183 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -582.882502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.882502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182438 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.005 local terms energy: -157.206106 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.468 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.887909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073537 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.293 local terms energy: -151.432721 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -590.652797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766270 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.002 local terms energy: -158.897364 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.800 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -565.767091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.767091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.885553 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.006 local terms energy: -147.626393 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -536.949151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.949151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.464144 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -146.447 Base-Backbone interact. energy: 0.106 local terms energy: -148.051604 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -557.509993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.230314 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.000 local terms energy: -149.638422 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -47.219 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -485.196111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.196111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072075 (E_RNA) where: Base-Base interactions energy: -360.574 where: short stacking energy: -132.741 Base-Backbone interact. energy: 4.668 local terms energy: -133.165699 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.967208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.967208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471782 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.000 local terms energy: -166.560043 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -607.680475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724082 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.002 local terms energy: -160.871862 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -607.652828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769101 (E_RNA) where: Base-Base interactions energy: -448.566 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.211 local terms energy: -158.991560 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -582.989676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185228 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.041 local terms energy: -151.188717 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.145 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: 343 Temperature: 1.100000 Total energy: -579.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866479 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.000 local terms energy: -151.318881 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.707 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -570.897574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606247 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.005 local terms energy: -161.906753 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -569.210952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.210952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363395 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.004 local terms energy: -148.277089 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.720 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -570.684902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615645 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.156 local terms energy: -152.755989 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -47.579 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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -545.399139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894970 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.019 local terms energy: -140.724694 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -49.443 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -490.180755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.180755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.416316 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.798 local terms energy: -110.792150 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -613.046450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.424247 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.148 local terms energy: -167.786547 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.609751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033682 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.000 local terms energy: -157.649958 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -593.448516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531018 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.007 local terms energy: -152.951493 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.635 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -584.862895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.862895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.002406 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.002 local terms energy: -153.149403 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -572.797554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357319 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.023 local terms energy: -152.914821 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -49.316 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -578.459048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.459048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663075 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.019 local terms energy: -144.854860 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -581.793082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169157 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -168.290 Base-Backbone interact. energy: 0.149 local terms energy: -156.082643 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.946 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -566.062784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.396165 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.010 local terms energy: -147.399340 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -547.853603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160152 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.002 local terms energy: -132.899394 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -493.666538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.081879 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.428 local terms energy: -128.211908 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -604.016151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.369742 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.321 local terms energy: -159.849473 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -606.511851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.511851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.657335 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.002 local terms energy: -164.435570 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -51.338 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -596.041457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.226768 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.002 local terms energy: -171.461472 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -52.356 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: 345 Temperature: 1.050000 Total energy: -584.578339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732885 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.017 local terms energy: -146.828768 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.214 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.546635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843718 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.003 local terms energy: -157.138805 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.297 (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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -576.628284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815161 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.007 local terms energy: -143.993168 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -47.611 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -569.538650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.851122 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.006 local terms energy: -150.221854 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -558.916120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426162 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.157 local terms energy: -144.413737 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.242 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -563.297523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.937763 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.004 local terms energy: -148.279654 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -489.349869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.349869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.817028 (E_RNA) where: Base-Base interactions energy: -359.113 where: short stacking energy: -134.456 Base-Backbone interact. energy: 1.838 local terms energy: -133.542821 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.423693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568238 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.007 local terms energy: -164.560927 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -52.015 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -604.155522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664862 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.172 local terms energy: -170.308981 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -601.990908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263756 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.001 local terms energy: -158.895176 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -594.772940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916359 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.001 local terms energy: -158.010608 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -589.162706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471911 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.000 local terms energy: -153.543365 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -583.329512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544788 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.012 local terms energy: -156.806534 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -52.328 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -569.017829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386632 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.010 local terms energy: -146.865798 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -572.024483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108909 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.011 local terms energy: -139.342487 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.338 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -557.600815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063157 (E_RNA) where: Base-Base interactions energy: -416.492 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.001 local terms energy: -142.523328 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -501.964119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.017758 (E_RNA) where: Base-Base interactions energy: -366.708 where: short stacking energy: -137.677 Base-Backbone interact. energy: 5.834 local terms energy: -142.143849 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.175998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.175998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.335155 (E_RNA) where: Base-Base interactions energy: -450.208 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.041 local terms energy: -159.086371 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -613.104626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.104626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285617 (E_RNA) where: Base-Base interactions energy: -447.700 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.042 local terms energy: -165.543150 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -599.575266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.676953 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.000 local terms energy: -157.359763 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -594.785118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147400 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -162.519490 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.713159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.808071 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.011 local terms energy: -157.470021 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -47.659 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -582.777612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864547 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.011 local terms energy: -152.966897 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -557.063939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.063939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322993 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.001 local terms energy: -137.070873 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -563.225103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.225103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644912 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.001 local terms energy: -138.111596 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -563.396399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.396399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652818 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.040 local terms energy: -145.730165 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.256 (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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -499.221963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.221963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438416 (E_RNA) where: Base-Base interactions energy: -361.702 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.112 local terms energy: -139.272308 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.585616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.585616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779603 (E_RNA) where: Base-Base interactions energy: -446.869 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.000 local terms energy: -165.910706 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.744237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061665 (E_RNA) where: Base-Base interactions energy: -444.681 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.002 local terms energy: -157.378809 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -605.268485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.399329 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.157 local terms energy: -161.855545 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.490 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -594.350258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984498 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.001 local terms energy: -162.551226 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -591.917327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147405 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.003 local terms energy: -161.044101 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.351533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.351533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650105 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.011 local terms energy: -152.853718 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -570.121214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311251 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.123 local terms energy: -141.546747 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.123 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: 348 Temperature: 1.250000 Total energy: -566.551627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.871798 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.043 local terms energy: -155.658852 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.915 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -559.845365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076965 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.280 local terms energy: -144.530579 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -513.750480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.750480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.691456 (E_RNA) where: Base-Base interactions energy: -380.096 where: short stacking energy: -141.009 Base-Backbone interact. energy: -1.118 local terms energy: -133.694285 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -614.374285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.374285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553152 (E_RNA) where: Base-Base interactions energy: -451.910 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.003 local terms energy: -162.640473 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.088049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321009 (E_RNA) where: Base-Base interactions energy: -445.723 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.000 local terms energy: -158.597934 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -600.526076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671005 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.128 local terms energy: -159.443718 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -594.944228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118923 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.002 local terms energy: -159.806293 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -585.351138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661774 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.001 local terms energy: -149.886163 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -47.872 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -584.922690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093896 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.037 local terms energy: -154.279514 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -576.028032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355104 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.732 local terms energy: -150.718553 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.540 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -555.122183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462586 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.001 local terms energy: -143.395112 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -559.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524352 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.280 local terms energy: -138.027735 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.870 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -512.361413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.449315 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -150.476 Base-Backbone interact. energy: 2.977 local terms energy: -126.622582 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -616.405946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.405946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.713611 (E_RNA) where: Base-Base interactions energy: -455.035 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.216 local terms energy: -161.462457 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -52.147 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: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -611.430278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.430278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.635825 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.002 local terms energy: -171.041115 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.690 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -599.157925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290381 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.001 local terms energy: -153.809097 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -578.751651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.751651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979957 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.005 local terms energy: -152.186625 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.481423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847534 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.019 local terms energy: -161.983408 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -581.593259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989052 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.001 local terms energy: -154.184219 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.566 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: 350 Temperature: 1.200000 Total energy: -558.476369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989931 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.001 local terms energy: -133.490804 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -562.970057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308760 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.003 local terms energy: -139.244814 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -549.713153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035985 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.002 local terms energy: -141.073349 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -508.485330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.485330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399804 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.145 local terms energy: -120.215160 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.889375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944896 (E_RNA) where: Base-Base interactions energy: -447.500 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.001 local terms energy: -162.444550 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -610.420034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.420034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605723 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.001 local terms energy: -168.571673 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -605.767479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080702 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.001 local terms energy: -164.670187 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.709 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -593.172472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316199 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.035750 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -573.677247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145996 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.002 local terms energy: -144.227862 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -580.921807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883684 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.470 local terms energy: -152.328181 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -563.704819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359229 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -154.443 Base-Backbone interact. energy: 0.369 local terms energy: -149.827888 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -562.407997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.407997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796573 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.161 local terms energy: -148.781279 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -544.398569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213704 (E_RNA) where: Base-Base interactions energy: -407.838 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.281 local terms energy: -137.885213 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -500.817392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.887384 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -142.693 Base-Backbone interact. energy: 6.954 local terms energy: -127.033186 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.070071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.070071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286977 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.000 local terms energy: -165.781554 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.077 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.239958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507932 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -163.202600 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -606.856678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976150 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.000 local terms energy: -158.757309 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -587.739729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881890 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.016 local terms energy: -158.812800 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -585.121770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329634 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.001 local terms energy: -152.530826 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -584.368830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385346 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.004 local terms energy: -157.952507 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.951 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -551.836891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.356078 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.131 local terms energy: -141.388211 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -554.404741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750574 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.000 local terms energy: -139.084801 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -560.364727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914848 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.000 local terms energy: -149.714718 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -501.759888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.759888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387448 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -136.490 Base-Backbone interact. energy: 0.136 local terms energy: -124.800258 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -609.626269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.684953 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.157 local terms energy: -167.403747 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.802 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.626414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853478 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.156 local terms energy: -154.966446 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.817210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084804 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.002 local terms energy: -156.959591 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.900 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -586.002303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.419000 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -164.088 Base-Backbone interact. energy: 0.510 local terms energy: -153.127260 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -580.966541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.197617 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.240 local terms energy: -152.315559 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.825 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: 353 Temperature: 1.150000 Total energy: -572.883124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437325 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.051 local terms energy: -157.528762 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -565.644026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.100732 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.005 local terms energy: -140.184446 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -559.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235419 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.001 local terms energy: -153.989615 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -561.248149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.248149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373443 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.001 local terms energy: -146.579600 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -498.559698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.559698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.367502 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.875 local terms energy: -123.964784 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -601.455728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802259 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.817153 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.072 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: 354 Temperature: 0.950000 Total energy: -611.199451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.199451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.321059 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.002 local terms energy: -170.425969 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.967 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -599.205643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453098 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.003 local terms energy: -160.348285 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -49.995 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -592.400505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508673 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.446 local terms energy: -158.046340 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -592.077575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181235 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.000 local terms energy: -157.886974 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.249 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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -572.052158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197278 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.001 local terms energy: -144.060353 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -575.720861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193289 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.000 local terms energy: -163.353436 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -574.523442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852948 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.004 local terms energy: -151.079551 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.156 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -556.537380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057019 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.006 local terms energy: -140.792959 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.026 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -495.071976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.071976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.224191 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -129.943 Base-Backbone interact. energy: 2.156 local terms energy: -130.347728 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584067 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.007 local terms energy: -164.262244 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.919859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149083 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.002 local terms energy: -157.455871 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.039 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -607.042232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.042232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097839 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.002 local terms energy: -169.529743 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.506 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -582.134091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333663 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.279 local terms energy: -170.293248 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -49.838 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -596.878345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285319 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.282 local terms energy: -165.209591 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -572.551063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876017 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.170 local terms energy: -150.202406 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.066 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -571.818782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272077 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.587 local terms energy: -157.751699 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -560.531587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732208 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.002 local terms energy: -143.553186 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.503 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -555.151834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.125900 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.042 local terms energy: -130.812030 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -485.342670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.342670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.738039 (E_RNA) where: Base-Base interactions energy: -366.182 where: short stacking energy: -136.597 Base-Backbone interact. energy: 0.146 local terms energy: -120.703008 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -610.427502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.427502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.710249 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.000 local terms energy: -171.481478 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.543802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688801 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -161.084451 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.204 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.013196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088831 (E_RNA) where: Base-Base interactions energy: -446.043 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.000 local terms energy: -151.045348 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -590.955277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059552 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -152.744238 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.707289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936698 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.003 local terms energy: -156.101195 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -582.462923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745793 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.000 local terms energy: -150.004496 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -50.903 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -565.064732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435021 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.002 local terms energy: -149.663741 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -559.037881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.037881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.219225 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -162.842 Base-Backbone interact. energy: 0.180 local terms energy: -137.900571 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -50.797 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -562.141996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522337 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.002 local terms energy: -139.296718 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -47.499 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -512.822129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.822129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317535 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -148.036 Base-Backbone interact. energy: 0.013 local terms energy: -131.585819 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -622.596833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.596833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.668253 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.000 local terms energy: -168.684911 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -604.364769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437518 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -168.759991 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -595.640360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772878 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.042 local terms energy: -160.098585 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.487 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -582.998259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.998259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238237 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.001 local terms energy: -150.548321 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.709 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -577.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005109 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.001 local terms energy: -155.315121 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -575.556270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191832 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -169.485 Base-Backbone interact. energy: 0.893 local terms energy: -146.904995 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -567.696430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458636 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.115 local terms energy: -148.996788 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.808 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -563.140666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492634 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.001 local terms energy: -148.089749 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -553.479772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323366 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.003 local terms energy: -146.921044 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -499.079274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.079274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.831772 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -133.463 Base-Backbone interact. energy: -0.088 local terms energy: -125.536040 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -613.505460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.505460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.728494 (E_RNA) where: Base-Base interactions energy: -450.955 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.003 local terms energy: -162.770721 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -52.089 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -606.857522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140898 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -177.088 Base-Backbone interact. energy: -0.000 local terms energy: -166.464712 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -52.051 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -588.078074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655098 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.044 local terms energy: -159.245999 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -588.842050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078726 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -161.468198 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -585.243146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.379719 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -164.812 Base-Backbone interact. energy: 0.130 local terms energy: -156.662525 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -575.578611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092470 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.000 local terms energy: -154.479568 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -570.695680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975580 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.575 local terms energy: -142.480217 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -564.076798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995457 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.001 local terms energy: -150.729639 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -555.675207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044506 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.577 local terms energy: -134.786027 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -45.969 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -497.136001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.136001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610364 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -137.594 Base-Backbone interact. energy: 0.272 local terms energy: -130.494831 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.366035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591248 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.000 local terms energy: -161.379902 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -599.842695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020657 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.042 local terms energy: -157.965434 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.929094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330938 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.000 local terms energy: -154.560354 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.435 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570576 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -155.938348 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -581.485694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.485694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648996 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.002 local terms energy: -152.769640 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.576 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -578.711384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736208 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.006 local terms energy: -148.224995 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -555.441608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.441608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.842995 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.002 local terms energy: -150.708178 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -571.956451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158999 (E_RNA) where: Base-Base interactions energy: -421.832 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.002 local terms energy: -150.325231 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -49.832 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -558.444118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824192 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.001 local terms energy: -145.072614 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.542 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -477.238666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.238666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.648210 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -137.044 Base-Backbone interact. energy: -1.787 local terms energy: -129.156200 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -610.440169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689514 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.177 local terms energy: -167.289080 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -592.644206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032841 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.047 local terms energy: -160.408699 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -598.483445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614840 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.001 local terms energy: -158.833104 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -52.256 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -593.329550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.329550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758189 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.002 local terms energy: -155.461997 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.696246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009092 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.311 local terms energy: -163.386991 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.313 (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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -577.077835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.077835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.163293 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.015 local terms energy: -154.890121 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -49.745 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -560.609315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403058 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.001 local terms energy: -143.885555 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -569.649616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780718 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.001 local terms energy: -142.087636 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.302 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -550.526056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.526056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031057 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.161 local terms energy: -134.602565 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.866 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -496.382528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.382528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.137074 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -133.272 Base-Backbone interact. energy: -1.595 local terms energy: -141.117010 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -602.071876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.071876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377095 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.001 local terms energy: -166.078495 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -606.669747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969875 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.122 local terms energy: -165.816914 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -590.582242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006685 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.001 local terms energy: -160.899773 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.133912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.133912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369463 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.787285 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.320 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -587.075087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343273 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -159.413193 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.057 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -570.901861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195256 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.001 local terms energy: -148.522221 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -569.549294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761173 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.030 local terms energy: -151.276683 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -561.517678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020605 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.240 local terms energy: -148.982004 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -560.025977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353042 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.002 local terms energy: -150.449370 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -50.639 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -492.681342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248212 (E_RNA) where: Base-Base interactions energy: -375.960 where: short stacking energy: -140.060 Base-Backbone interact. energy: 2.384 local terms energy: -119.672079 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -38.435 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -611.353670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.353670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.413643 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -171.023 Base-Backbone interact. energy: 1.172 local terms energy: -173.185394 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -603.908375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345395 (E_RNA) where: Base-Base interactions energy: -441.800 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.003 local terms energy: -162.542989 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.394 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -589.818051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.213919 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.000 local terms energy: -159.289679 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.810 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -575.122801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621529 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.002 local terms energy: -144.010624 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -588.101064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.101064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292062 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.001 local terms energy: -153.936741 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.966 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -568.918304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468826 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.000 local terms energy: -153.526275 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -46.689 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -575.800943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184751 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -159.593 Base-Backbone interact. energy: 1.634 local terms energy: -158.274735 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -564.479698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383332 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.001 local terms energy: -152.167605 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -562.536093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.536093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690754 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.123 local terms energy: -147.987291 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -482.887535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.042351 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -134.439 Base-Backbone interact. energy: 1.251 local terms energy: -118.301980 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -36.551 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.422993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.799595 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.013 local terms energy: -171.889447 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -604.870921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914722 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.003 local terms energy: -165.708286 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -594.846436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.133659 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.002 local terms energy: -163.508641 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.697 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: 363 Temperature: 1.050000 Total energy: -589.384340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635084 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.044 local terms energy: -154.391289 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.709 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -571.703220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904103 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.023 local terms energy: -146.446986 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -573.293427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.293427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454519 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.004 local terms energy: -142.389185 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -562.329523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.464827 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.004 local terms energy: -139.470132 where: bonds (distance) C4'-P energy: -9.029 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.628401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331056 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.006 local terms energy: -144.275129 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -555.942856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.942856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.277470 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.003 local terms energy: -148.628022 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -474.303211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908247 (E_RNA) where: Base-Base interactions energy: -349.647 where: short stacking energy: -133.884 Base-Backbone interact. energy: 1.157 local terms energy: -130.417828 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -609.159376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.159376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.267291 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.245 local terms energy: -163.901071 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -608.511176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739190 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.019 local terms energy: -170.011312 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.228 (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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -593.784960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947859 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -152.982613 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.785 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -589.836625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916722 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.007 local terms energy: -158.538983 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.175 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -583.520805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057861 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.856 local terms energy: -157.384107 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -573.699824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254990 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.004 local terms energy: -159.480642 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.781 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -557.225617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893822 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.044 local terms energy: -142.619643 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -553.690645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.690645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.927125 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.014 local terms energy: -137.429755 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -539.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.896279 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.001 local terms energy: -136.742317 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.345 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -470.756146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.756146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.398117 (E_RNA) where: Base-Base interactions energy: -349.472 where: short stacking energy: -128.404 Base-Backbone interact. energy: 0.774 local terms energy: -126.700013 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.764267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891166 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.000 local terms energy: -172.236872 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -609.079501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.079501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100876 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.006 local terms energy: -164.104334 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -600.830576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364593 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.401659 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -585.142584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401516 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.217 local terms energy: -155.075879 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -583.225489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671060 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.019 local terms energy: -151.992925 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -569.803872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.803872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128831 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.003 local terms energy: -148.220949 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.029 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.530620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.530620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794997 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -165.749 Base-Backbone interact. energy: 0.573 local terms energy: -141.767681 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -551.857040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.857040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.103155 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.044 local terms energy: -135.560327 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -45.775 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: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -546.786956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.033131 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.123 local terms energy: -136.091780 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.639 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -477.627339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.627339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.204294 (E_RNA) where: Base-Base interactions energy: -345.706 where: short stacking energy: -130.002 Base-Backbone interact. energy: -1.030 local terms energy: -135.468393 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 4.577 (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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -607.180213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230614 (E_RNA) where: Base-Base interactions energy: -449.749 where: short stacking energy: -172.172 Base-Backbone interact. energy: 0.131 local terms energy: -158.228626 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -606.219852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.694160 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.042 local terms energy: -168.269704 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -608.763395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.763395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.859124 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.001 local terms energy: -167.020689 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -597.048358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.048358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289692 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -161.710243 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.504 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -591.269329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.269329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.614217 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.001 local terms energy: -163.035717 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -49.521 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -575.434981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786896 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.000 local terms energy: -162.437791 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.604 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -578.479468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.479468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026530 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.002 local terms energy: -156.067879 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -548.004835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.004835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.405942 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.001 local terms energy: -140.038749 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -549.325461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.325461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.996477 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.007 local terms energy: -124.197863 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -48.670 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -481.692888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.692888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.057795 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -136.357 Base-Backbone interact. energy: 1.761 local terms energy: -122.559545 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -611.148554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.148554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394755 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.002 local terms energy: -172.327095 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.896623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.896623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604698 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.575 local terms energy: -161.367331 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -596.292826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511846 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -163.331 Base-Backbone interact. energy: 0.521 local terms energy: -162.085529 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.819 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -595.021578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.021578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532004 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.002 local terms energy: -157.031413 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -587.310597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913810 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.165 local terms energy: -150.623703 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -577.084555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.208151 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.787513 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.512 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -573.477669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736845 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.001 local terms energy: -140.901726 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -545.528471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003012 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.373 local terms energy: -139.905829 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -550.586943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.586943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.837353 (E_RNA) where: Base-Base interactions energy: -402.764 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.006 local terms energy: -148.066571 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -45.792 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -498.296047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.849039 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.941 local terms energy: -129.467098 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -606.745863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.745863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822919 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.006 local terms energy: -164.644060 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -605.226804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396302 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.431432 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.585 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -600.514436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722155 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.004 local terms energy: -162.763091 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.535 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.934333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236628 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.001 local terms energy: -161.114956 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.958643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298377 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.124 local terms energy: -147.093365 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -587.661479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941486 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.577831 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.620 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -568.347175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802857 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.001 local terms energy: -144.866179 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -561.356324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729013 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.007 local terms energy: -137.801126 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -553.064462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474581 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -162.058 Base-Backbone interact. energy: 0.312 local terms energy: -136.913885 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -479.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366930 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -140.023 Base-Backbone interact. energy: 0.878 local terms energy: -114.937942 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -609.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.985977 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.000 local terms energy: -161.629483 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.141 (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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.342334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361416 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.001 local terms energy: -151.582686 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -605.603693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.603693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.719277 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.022 local terms energy: -168.330658 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -582.833218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.176016 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.003 local terms energy: -150.931303 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -576.578094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173404 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.004 local terms energy: -155.455309 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -579.438078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165201 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.160 local terms energy: -152.993421 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -557.497851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.497851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947463 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.005 local terms energy: -141.126293 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -567.972742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.972742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460353 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.000 local terms energy: -155.160880 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.502 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: 369 Temperature: 1.300000 Total energy: -558.743127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293102 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.038 local terms energy: -142.812765 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -441.061087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.061087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.833300 (E_RNA) where: Base-Base interactions energy: -329.114 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.091 local terms energy: -117.627550 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -611.100102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.100102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.170941 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.017 local terms energy: -164.801488 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.200771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386587 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.003 local terms energy: -156.835119 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.329868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440676 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.230684 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.411 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -584.043280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576504 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.000 local terms energy: -157.923037 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -585.860780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620526 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.001 local terms energy: -161.707631 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -578.268196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.551453 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -149.944836 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -571.275582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329247 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.001 local terms energy: -147.831231 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.484 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -552.043323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347177 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.004 local terms energy: -141.438283 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -551.345890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.345890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.842330 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.241 local terms energy: -145.913304 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.897 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -456.005002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.005002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.035608 (E_RNA) where: Base-Base interactions energy: -342.539 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.085 local terms energy: -116.411803 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -611.498758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.712385 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.244 local terms energy: -168.026580 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -596.901453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150340 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.158 local terms energy: -160.703579 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -593.966552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.966552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056535 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -163.407638 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.707 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -592.047423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333696 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.001 local terms energy: -152.602760 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -580.469470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776804 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.004 local terms energy: -149.679521 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -578.822519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106352 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.003 local terms energy: -151.512367 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -571.240757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774028 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.156 local terms energy: -139.078785 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -571.578094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375983 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.251 local terms energy: -149.668562 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -550.529190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.529190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.654477 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.005 local terms energy: -127.162764 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -488.913108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110758 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -137.480 Base-Backbone interact. energy: 0.000 local terms energy: -128.716157 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.607681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.607681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805066 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.239 local terms energy: -165.760339 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.503344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607982 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -175.909 Base-Backbone interact. energy: -0.003 local terms energy: -161.251090 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -600.831632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364177 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.001 local terms energy: -158.859327 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -49.731 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -595.027585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263017 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.001 local terms energy: -159.304330 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -580.093768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.093768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308142 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.006 local terms energy: -158.409074 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -579.618823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865989 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.005 local terms energy: -150.418536 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -567.200952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262914 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.002 local terms energy: -155.433849 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -51.773 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -556.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780093 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.012 local terms energy: -144.069782 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -48.570 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -556.420319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.420319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954567 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.012 local terms energy: -131.630651 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -496.919550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.919550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.036071 (E_RNA) where: Base-Base interactions energy: -375.049 where: short stacking energy: -143.267 Base-Backbone interact. energy: -2.434 local terms energy: -121.553259 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.592095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675091 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.002 local terms energy: -160.110290 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.795454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.045509 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.005 local terms energy: -167.480693 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -600.908033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.908033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093059 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.758848 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -51.430 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -585.230913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.230913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541884 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.414 local terms energy: -161.562357 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -49.404 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -592.059782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.617419 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.015 local terms energy: -160.146511 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -581.512786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832597 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.001 local terms energy: -157.240071 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.464 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -576.568247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979971 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.002 local terms energy: -159.930724 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.104 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -559.526121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991004 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.013 local terms energy: -148.442678 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -46.683 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: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -553.666440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.046354 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.001 local terms energy: -148.232975 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -47.405 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -480.272594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920094 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.369 local terms energy: -116.272565 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.942800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.942800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.098603 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.050 local terms energy: -167.203417 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.538 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.883782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191692 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.124 local terms energy: -165.673519 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -587.442283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720076 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.041 local terms energy: -153.505874 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.460772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815372 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.001 local terms energy: -157.710221 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.358 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -577.024592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702379 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.042 local terms energy: -143.931411 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -579.402075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910020 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.006 local terms energy: -149.350389 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.169 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -572.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106702 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.021 local terms energy: -162.908879 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -51.179 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -566.733033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758576 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.303 local terms energy: -145.662896 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -557.315303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.791842 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.001 local terms energy: -142.215510 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -479.009941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.009941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.371617 (E_RNA) where: Base-Base interactions energy: -355.104 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.238 local terms energy: -125.029787 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.100733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.100733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424617 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.002 local terms energy: -164.328166 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -590.189882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342402 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.257 local terms energy: -155.051836 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.783688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880062 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.242 local terms energy: -159.950078 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.819132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035922 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.000 local terms energy: -155.502701 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -587.991176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070972 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -161.710143 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -51.106 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -591.791317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867603 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.011 local terms energy: -157.363685 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.849 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -565.529729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136453 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.156 local terms energy: -145.101616 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -567.129140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.129140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242590 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.003 local terms energy: -142.430029 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -52.186 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -556.855808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.244552 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.004 local terms energy: -138.016330 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -468.860996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.551110 (E_RNA) where: Base-Base interactions energy: -354.113 where: short stacking energy: -136.650 Base-Backbone interact. energy: 0.123 local terms energy: -120.560583 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 5.690 (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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -605.350085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.350085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.506261 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.531225 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.638 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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -582.807104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041863 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.024 local terms energy: -151.434753 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.737 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -589.835656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046788 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.156 local terms energy: -157.328232 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -588.449216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563845 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.029 local terms energy: -153.997011 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.139 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -583.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056157 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.291 local terms energy: -156.323032 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.078 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -565.360093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736597 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.004 local terms energy: -147.453278 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -50.591 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -563.980007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581136 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.002 local terms energy: -145.551886 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -45.623 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -564.116165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514467 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.004 local terms energy: -136.505108 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -561.234600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414035 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.017 local terms energy: -145.251475 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.236 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -488.584628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.584628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.869757 (E_RNA) where: Base-Base interactions energy: -370.143 where: short stacking energy: -133.598 Base-Backbone interact. energy: 3.182 local terms energy: -121.908968 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -601.085020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340759 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.580253 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -592.081482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305438 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.242 local terms energy: -157.402257 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786267 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.003 local terms energy: -159.964867 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.609233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115439 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.534 local terms energy: -157.884050 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -589.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072385 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -167.651 Base-Backbone interact. energy: 0.457 local terms energy: -158.095656 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.998 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -575.745236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257463 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.003 local terms energy: -139.555492 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.512 (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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -569.420467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756566 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.004 local terms energy: -147.526962 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -558.350649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842037 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.001 local terms energy: -151.837106 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -558.827589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279045 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -139.838770 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -48.152 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -494.176926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.638066 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -137.239 Base-Backbone interact. energy: 1.874 local terms energy: -124.733985 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.301898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.607908 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.000 local terms energy: -166.179269 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -592.539816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655607 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.002 local terms energy: -154.256285 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -590.704733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.704733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037339 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.002 local terms energy: -158.476773 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -50.085 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.014026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170351 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.004 local terms energy: -158.211629 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.061939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471234 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.044 local terms energy: -154.293778 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -578.252356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875988 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.045 local terms energy: -153.108398 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -565.808713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.052938 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.001 local terms energy: -152.237929 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -560.182711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403660 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.414 local terms energy: -145.748775 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -48.158 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -568.605603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.605603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000838 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.001 local terms energy: -144.322948 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -47.429 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -472.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.355437 (E_RNA) where: Base-Base interactions energy: -363.975 where: short stacking energy: -134.383 Base-Backbone interact. energy: 1.392 local terms energy: -110.772866 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -612.701160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.701160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948267 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.007 local terms energy: -163.658896 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.617 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -596.989644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382668 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -155.676619 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.269 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: 379 Temperature: 1.000000 Total energy: -583.967312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362123 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.022 local terms energy: -158.619296 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -573.992692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356039 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.003 local terms energy: -151.068886 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.157 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -582.454905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687477 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.003 local terms energy: -157.017588 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.233 (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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -573.451947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729204 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.003 local terms energy: -148.169339 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.187 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: 379 Temperature: 1.200000 Total energy: -567.783783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119904 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.001 local terms energy: -158.023123 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -48.050 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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -557.105300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782580 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.000 local terms energy: -150.607938 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -50.474 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -562.474874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754238 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.513 local terms energy: -139.769914 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -507.688121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.688121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.795888 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -138.403 Base-Backbone interact. energy: 0.064 local terms energy: -122.982275 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.290 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -616.836889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.836889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.921370 (E_RNA) where: Base-Base interactions energy: -449.805 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -167.115810 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.717483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015272 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.006 local terms energy: -168.997207 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.039 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: 380 Temperature: 1.000000 Total energy: -596.828747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057058 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.001 local terms energy: -156.477446 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -582.197316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309796 (E_RNA) where: Base-Base interactions energy: -438.106 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.002 local terms energy: -144.201629 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -46.799 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: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.914569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.914569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.195472 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.004 local terms energy: -161.341439 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -576.069177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412435 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.268 local terms energy: -157.082593 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.817 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -569.145465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.356308 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -164.611 Base-Backbone interact. energy: 0.466 local terms energy: -147.090391 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -564.108859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483737 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.281 local terms energy: -149.383742 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.375 (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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -504.843191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.843191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.689746 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.646 local terms energy: -125.770071 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -550.880206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933744 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.003 local terms energy: -148.143297 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.612275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.680856 (E_RNA) where: Base-Base interactions energy: -451.153 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.165 local terms energy: -158.362450 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -598.976436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102992 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.157 local terms energy: -168.347135 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -49.740 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -603.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.212619 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.042 local terms energy: -161.121361 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -576.420378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575747 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.001 local terms energy: -149.455441 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.965 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -577.692149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.692149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924369 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -152.736371 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -576.576637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661853 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.301 local terms energy: -152.493151 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.919 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -574.279397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555619 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -160.382 Base-Backbone interact. energy: 0.678 local terms energy: -149.962764 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.463 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -559.837841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043935 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.006 local terms energy: -149.548466 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.152 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -505.856221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.856221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216607 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -140.296 Base-Backbone interact. energy: 0.728 local terms energy: -130.323045 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -41.876 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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -527.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.714325 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.003 local terms energy: -118.846831 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -45.979 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: 382 Temperature: 0.900000 Total energy: -615.594378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.830329 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.001 local terms energy: -165.823260 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -608.454632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614320 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.002 local terms energy: -165.263991 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.763 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -593.108270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274622 (E_RNA) where: Base-Base interactions energy: -433.022 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.000 local terms energy: -160.252724 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -600.812247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042419 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.298 local terms energy: -166.847205 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.675215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837425 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.305 local terms energy: -148.976702 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.658 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -566.854427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057367 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.241 local terms energy: -148.990530 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -580.084111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364274 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.575 local terms energy: -157.635702 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -562.477749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819510 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.013 local terms energy: -138.730651 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -552.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420657 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.006 local terms energy: -135.316068 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.622 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -493.436361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.436361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.547650 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.515 local terms energy: -125.445062 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -609.401800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.401800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.715810 (E_RNA) where: Base-Base interactions energy: -446.916 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.001 local terms energy: -162.798442 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.263101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713493 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.007 local terms energy: -158.975194 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -49.600 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -599.874455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025661 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.002 local terms energy: -164.929445 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.811889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219947 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.004 local terms energy: -153.121583 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -51.419 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -583.186881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428417 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.003 local terms energy: -158.493469 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.591699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.902189 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.001 local terms energy: -154.613386 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -567.115583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337647 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.005 local terms energy: -144.907233 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -564.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189815 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.061 local terms energy: -141.922378 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -48.129 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.599077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.599077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852046 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.001 local terms energy: -133.597402 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -478.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.850322 (E_RNA) where: Base-Base interactions energy: -352.393 where: short stacking energy: -131.336 Base-Backbone interact. energy: 0.954 local terms energy: -131.411121 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -614.412994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.412994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.572915 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.042 local terms energy: -164.703064 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -602.156847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461144 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.001 local terms energy: -161.254872 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.676900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997748 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.003 local terms energy: -161.839376 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.693972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754353 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.122 local terms energy: -154.739945 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.682407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161093 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.002 local terms energy: -155.818845 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -579.285534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.466729 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.002 local terms energy: -148.121351 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.635 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -577.691569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.691569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878553 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.001 local terms energy: -148.291618 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -553.159434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443345 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.007 local terms energy: -134.370422 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -547.543743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.543743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753825 (E_RNA) where: Base-Base interactions energy: -400.115 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.009 local terms energy: -147.629324 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -48.315 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -489.292902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.495200 (E_RNA) where: Base-Base interactions energy: -364.981 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.480 local terms energy: -126.034826 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -608.013382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265758 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.445 local terms energy: -160.352746 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.226 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.689502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766688 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.006 local terms energy: -159.734339 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.406 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -590.718007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874378 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.002 local terms energy: -151.854207 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -586.640160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928159 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.002 local terms energy: -161.081049 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -591.632148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807129 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.124 local terms energy: -158.486262 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -580.151456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.151456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327747 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.003 local terms energy: -156.198613 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -573.498263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.629140 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.004 local terms energy: -151.400139 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -563.374695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888764 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.002 local terms energy: -153.901947 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -553.978221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.978221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316703 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.045 local terms energy: -146.686112 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -495.352962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.352962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.146064 (E_RNA) where: Base-Base interactions energy: -358.807 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.860 local terms energy: -137.478461 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -620.315796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.315796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.351719 (E_RNA) where: Base-Base interactions energy: -453.629 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.001 local terms energy: -166.722191 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.216677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.216677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476702 (E_RNA) where: Base-Base interactions energy: -439.856 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.000 local terms energy: -166.620572 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -585.896690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078129 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.003 local terms energy: -152.906016 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -591.318638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746257 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.722 local terms energy: -165.434794 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -51.034 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -586.277320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.277320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381416 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.592 local terms energy: -154.959451 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.003 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -588.390518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.390518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688623 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -163.922 Base-Backbone interact. energy: 0.575 local terms energy: -155.176683 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.940 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -565.284118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630455 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.063 local terms energy: -154.909270 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -49.275 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -545.706708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.706708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.412283 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.003 local terms energy: -139.009957 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -47.087 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -490.883488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.550218 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -137.408 Base-Backbone interact. energy: 5.251 local terms energy: -130.333547 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -537.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309339 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.002 local terms energy: -134.341137 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.956 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -607.265938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.265938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557023 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -168.220 Base-Backbone interact. energy: 1.389 local terms energy: -168.869585 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.535 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: 387 Temperature: 0.950000 Total energy: -593.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600378 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.003 local terms energy: -151.421288 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -597.928971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.096404 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.012 local terms energy: -161.471372 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.636 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.531736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109412 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.000 local terms energy: -146.839908 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.638225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206944 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.000 local terms energy: -157.462431 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.835 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -570.007122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310656 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.005 local terms energy: -151.896983 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.607 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -566.531295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988328 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.250 local terms energy: -145.924806 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -557.266854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952192 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.212 local terms energy: -136.590720 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -484.002754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.002754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.300837 (E_RNA) where: Base-Base interactions energy: -347.873 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.755 local terms energy: -136.916176 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -542.081590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.081590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424047 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.003 local terms energy: -147.913791 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -50.351 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.410003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482877 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.000 local terms energy: -164.695807 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.607 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -596.545718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.835977 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.938024 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -585.149794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489072 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.004 local terms energy: -153.222792 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.414230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555551 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.001 local terms energy: -145.410070 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.413 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -584.284093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869847 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.182 local terms energy: -159.971348 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.139 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -585.673959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531396 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.238 local terms energy: -153.508387 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -551.074348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490022 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -158.286 Base-Backbone interact. energy: 0.548 local terms energy: -132.429575 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -45.217 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: 388 Temperature: 1.250000 Total energy: -573.055623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432928 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.005 local terms energy: -149.172309 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -50.005 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -555.847087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.847087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452574 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.011 local terms energy: -150.708689 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -489.617649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.617649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.591935 (E_RNA) where: Base-Base interactions energy: -366.947 where: short stacking energy: -137.319 Base-Backbone interact. energy: 0.028 local terms energy: -125.673049 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 2.974 (S_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: 389 Temperature: 0.900000 Total energy: -602.542937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071689 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.002 local terms energy: -161.634771 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.751 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -598.607834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716910 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.001 local terms energy: -156.426711 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -594.933689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148608 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.002 local terms energy: -157.024321 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.792231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369734 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -160.570557 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -577.358666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490483 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.081 local terms energy: -152.846582 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.209 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: 389 Temperature: 1.150000 Total energy: -587.600074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113752 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.156 local terms energy: -169.040316 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -546.307451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796490 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.009 local terms energy: -134.207922 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -47.247 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: 389 Temperature: 1.250000 Total energy: -556.915057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339696 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.006 local terms energy: -149.671082 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -52.145 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: 389 Temperature: 1.300000 Total energy: -557.690057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134561 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.034 local terms energy: -138.596948 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -474.247790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.247790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.039431 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -130.100 Base-Backbone interact. energy: 2.647 local terms energy: -126.920235 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -610.961079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.961079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150180 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.003 local terms energy: -170.799152 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -605.375855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857106 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.003 local terms energy: -166.602800 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.046 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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -600.417321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.417321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772392 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.044 local terms energy: -158.114833 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -591.559634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928580 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -158.677907 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -588.593989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643062 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.000 local terms energy: -152.363342 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -569.005104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.005104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645097 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.312 local terms energy: -150.394589 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -571.082318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503319 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.123 local terms energy: -150.960043 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.305 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: 390 Temperature: 1.250000 Total energy: -538.925412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004576 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.629 local terms energy: -138.012100 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -557.062472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654622 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.185 local terms energy: -153.296279 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -45.958 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -487.870331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.400035 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -137.141 Base-Backbone interact. energy: 1.265 local terms energy: -127.873974 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.528678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.528678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656991 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.001 local terms energy: -166.658773 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -600.738322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822326 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.001 local terms energy: -158.880336 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.084 (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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -597.049793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236952 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.010 local terms energy: -162.922471 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.705 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: 391 Temperature: 1.050000 Total energy: -581.856791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156595 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -155.826352 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.685 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -582.605212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.605212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949210 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.164 local terms energy: -148.636301 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -582.960266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.394657 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.003 local terms energy: -157.553653 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.392 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.145502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.133287 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.208 local terms energy: -151.790377 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -573.957240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412193 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.010 local terms energy: -149.956715 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -541.543724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979733 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.002 local terms energy: -138.773821 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.232 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -480.289605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.289605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.073341 (E_RNA) where: Base-Base interactions energy: -356.501 where: short stacking energy: -134.353 Base-Backbone interact. energy: -1.203 local terms energy: -130.369671 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.169827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692114 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.002 local terms energy: -170.192751 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -607.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.150421 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.001 local terms energy: -162.116691 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.430712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615121 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.014 local terms energy: -160.845414 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.853 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -584.794810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128236 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.577 local terms energy: -151.549228 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -48.437 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -599.254785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.642340 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.000 local terms energy: -165.746974 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -578.592705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809132 (E_RNA) where: Base-Base interactions energy: -426.552 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.064 local terms energy: -152.193213 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.047 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: 392 Temperature: 1.200000 Total energy: -576.381994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647194 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.064 local terms energy: -155.243851 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -563.086818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286583 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -164.677 Base-Backbone interact. energy: 2.716 local terms energy: -142.724329 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -544.249841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.756119 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.006 local terms energy: -131.150369 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -475.462512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.462512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712718 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -128.667 Base-Backbone interact. energy: 3.054 local terms energy: -127.147442 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.195287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288067 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -176.271 Base-Backbone interact. energy: -0.001 local terms energy: -164.053919 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.592940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861552 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.000 local terms energy: -158.102924 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -594.659629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903603 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.002 local terms energy: -160.829604 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -594.997325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556262 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.000 local terms energy: -162.286092 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -579.049216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385081 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.707 local terms energy: -153.204107 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.466 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -579.026079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.026079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286307 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.001 local terms energy: -151.562946 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -569.458635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710793 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.007 local terms energy: -155.113686 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -548.592641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888583 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.051 local terms energy: -137.157570 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -47.427 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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -560.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.091108 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.003 local terms energy: -141.185939 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -477.249171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.249171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.775951 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.245 local terms energy: -121.723872 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.529228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915781 (E_RNA) where: Base-Base interactions energy: -443.231 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.008 local terms energy: -160.677321 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.391 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -602.441737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560029 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.000 local terms energy: -163.983233 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.118 (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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -604.614237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971199 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.001 local terms energy: -166.469189 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.680 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -581.119667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430657 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.006 local terms energy: -156.269398 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -50.094 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -583.087050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443243 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.001 local terms energy: -150.154404 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.085 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.222943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.222943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567605 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -154.745729 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.430 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -568.870575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166820 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -162.582 Base-Backbone interact. energy: 0.247 local terms energy: -145.853506 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -543.087112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316807 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.030 local terms energy: -141.487050 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.154 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -572.980351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491872 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.002 local terms energy: -151.700296 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.586 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -479.534531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.534531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554524 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -134.518 Base-Backbone interact. energy: -1.144 local terms energy: -142.768918 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -606.150354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452371 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.002 local terms energy: -168.302190 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.798441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051875 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.015 local terms energy: -160.978069 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.206 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.180791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504733 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.007 local terms energy: -155.581843 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.100 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -580.760323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043053 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.003 local terms energy: -155.047775 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.193 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: 395 Temperature: 1.100000 Total energy: -581.695487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.856522 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.007 local terms energy: -151.936248 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.080 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -569.606494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160929 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.284 local terms energy: -157.283392 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -577.970606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327877 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.005 local terms energy: -152.908155 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.549 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -565.623309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.623309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924269 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.028 local terms energy: -143.153218 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -556.051540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.051540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378951 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.293 local terms energy: -144.616262 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -50.312 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -472.044408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.044408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.148184 (E_RNA) where: Base-Base interactions energy: -364.870 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.231 local terms energy: -112.046908 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.736200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069176 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.128 local terms energy: -163.828111 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.036 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -604.710238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947674 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -161.341777 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.803 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -598.286351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435211 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.814099 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -586.833515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055352 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.413 local terms energy: -159.951009 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.451 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: 396 Temperature: 1.100000 Total energy: -572.070326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299710 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.048 local terms energy: -148.380856 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -51.085 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: 396 Temperature: 1.150000 Total energy: -569.529186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.529186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.658157 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -158.394 Base-Backbone interact. energy: 0.202 local terms energy: -146.612140 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.922 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: 396 Temperature: 1.200000 Total energy: -565.102207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.102207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278433 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.001 local terms energy: -141.704966 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.297 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -565.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380525 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.158 local terms energy: -140.499413 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -47.044 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -555.085994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.085994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564422 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.001 local terms energy: -149.011620 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -475.029306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.029306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101928 (E_RNA) where: Base-Base interactions energy: -359.186 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.993 local terms energy: -118.993869 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -608.765710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.765710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.949099 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.238 local terms energy: -165.672360 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.689490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.107774 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.001 local terms energy: -154.877703 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.767 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -602.684533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947807 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.213 local terms energy: -159.166918 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.731 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -579.277099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541167 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -161.242536 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.306011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.306011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.578093 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.001 local terms energy: -151.721273 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -580.365254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486944 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.009 local terms energy: -154.046467 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.271 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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -565.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358539 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.081 local terms energy: -153.510100 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.369 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -565.845790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625784 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.002 local terms energy: -149.341544 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.919 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -553.036111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.345678 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.326 local terms energy: -144.055540 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -44.875 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -446.402527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.402527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.506255 (E_RNA) where: Base-Base interactions energy: -328.712 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.799 local terms energy: -122.995064 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -594.661931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961086 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.001 local terms energy: -152.523217 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -605.898075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033275 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.159 local terms energy: -164.560279 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.120 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -596.385983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426888 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.001 local terms energy: -151.747077 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.502 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -595.581742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900999 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.001 local terms energy: -154.829583 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -589.073917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342496 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.002 local terms energy: -157.020848 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -579.572167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790927 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.001 local terms energy: -156.746027 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -575.280139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043614 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.002 local terms energy: -153.035521 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -558.774554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362964 (E_RNA) where: Base-Base interactions energy: -417.212 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.006 local terms energy: -143.107979 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -572.243420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526520 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.008 local terms energy: -155.133391 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.730 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -474.125299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.125299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.672487 (E_RNA) where: Base-Base interactions energy: -368.245 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.994 local terms energy: -106.433289 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.465572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.852133 (E_RNA) where: Base-Base interactions energy: -444.236 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.004 local terms energy: -167.337887 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -604.368443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.368443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518930 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -171.489 Base-Backbone interact. energy: 0.010 local terms energy: -161.146655 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.523 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -596.244700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453013 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.001 local terms energy: -150.106788 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -50.054 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: 399 Temperature: 1.050000 Total energy: -592.080784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436649 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.000 local terms energy: -160.068868 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.839 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -581.243916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.243916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676258 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.204288 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -573.460831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864707 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.002 local terms energy: -153.340320 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.984048 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.165 local terms energy: -133.852486 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -566.795097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137078 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.006 local terms energy: -147.684781 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -551.948494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427614 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.001 local terms energy: -141.125768 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -476.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.678523 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.206 local terms energy: -125.946858 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -599.790887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945812 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -166.924 Base-Backbone interact. energy: 0.141 local terms energy: -161.986077 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.040138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.040138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224552 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.000 local terms energy: -170.421100 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -591.329326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.329326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447402 (E_RNA) where: Base-Base interactions energy: -445.884 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.001 local terms energy: -145.562937 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -587.517495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561610 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.004 local terms energy: -158.115167 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -582.645204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.885189 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.128 local terms energy: -149.995744 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -568.341443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.341443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613677 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.005 local terms energy: -143.278873 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.517 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -570.793062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.167088 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.435 local terms energy: -153.653462 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.416 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -562.059387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579978 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.006 local terms energy: -149.965895 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -540.980109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.980109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458612 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.001 local terms energy: -143.761484 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -473.755808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.755808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.658322 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -126.803 Base-Backbone interact. energy: 2.500 local terms energy: -115.404117 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -32.940 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: 401 Temperature: 0.900000 Total energy: -597.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225660 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.001 local terms energy: -165.604661 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.293 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -603.884562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247218 (E_RNA) where: Base-Base interactions energy: -443.705 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.015 local terms energy: -160.527640 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -594.747935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.047076 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.002 local terms energy: -166.811608 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.314 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.277932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854850 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.412 local terms energy: -156.255927 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.662722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.662722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.081666 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.001 local terms energy: -151.631772 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -579.696946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.696946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938076 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -145.514820 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -565.168159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.168159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602845 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.002 local terms energy: -152.271532 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -565.611624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983222 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.071 local terms energy: -143.881673 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -549.447703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594163 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.007 local terms energy: -140.919816 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -18.520 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: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -477.584329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.584329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.518699 (E_RNA) where: Base-Base interactions energy: -359.366 where: short stacking energy: -126.369 Base-Backbone interact. energy: 1.523 local terms energy: -121.675136 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -606.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990171 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.003 local terms energy: -169.975925 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -599.420182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782130 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.042 local terms energy: -164.978116 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -583.682315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.967592 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.003 local terms energy: -151.421250 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -593.505306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.505306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699450 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.376781 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -51.703 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: 402 Temperature: 1.100000 Total energy: -582.667621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.667621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071898 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.516114 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -576.565234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.565234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005611 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.001 local terms energy: -146.033560 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -51.488 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -571.933968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270475 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.001 local terms energy: -147.086798 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.212 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -564.403462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678682 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.160 local terms energy: -147.857065 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -552.840763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.077650 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.008 local terms energy: -151.122049 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -467.116967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.116967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.106060 (E_RNA) where: Base-Base interactions energy: -340.025 where: short stacking energy: -119.181 Base-Backbone interact. energy: -1.308 local terms energy: -126.772456 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -35.257 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.075600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307942 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -172.344 Base-Backbone interact. energy: 1.134 local terms energy: -167.263424 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -52.218 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: 403 Temperature: 0.950000 Total energy: -585.197374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322888 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.212 local terms energy: -149.249097 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.804 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: 403 Temperature: 1.000000 Total energy: -588.948375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055325 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.041 local terms energy: -161.620317 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -592.563518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864804 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.046 local terms energy: -159.871880 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -46.368 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -583.102905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244475 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.006 local terms energy: -155.431204 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.521 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: 403 Temperature: 1.150000 Total energy: -571.059776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288545 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.009 local terms energy: -146.047249 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -573.791970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876163 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.003 local terms energy: -145.361484 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -551.458540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863921 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.398 local terms energy: -136.163314 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -562.356919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481276 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.021 local terms energy: -139.256324 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -498.854527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.854527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.351286 (E_RNA) where: Base-Base interactions energy: -360.959 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.589 local terms energy: -144.133911 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.835365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848436 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.005 local terms energy: -158.591208 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -51.672 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -614.413170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.413170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.514332 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.009 local terms energy: -175.996503 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -53.411 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.268969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655621 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.016 local terms energy: -156.288080 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.578 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.381913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697082 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -151.245521 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.758760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044416 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.022 local terms energy: -157.123100 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.237 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -573.829781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185194 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.190 local terms energy: -146.819634 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -571.912989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.370604 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.005 local terms energy: -149.834994 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -569.320644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587881 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -145.765572 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -48.068 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -552.628742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.870613 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.005 local terms energy: -148.408324 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -494.270243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.270243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.739538 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -144.186 Base-Backbone interact. energy: 0.140 local terms energy: -117.950311 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 1.469 (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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -607.299778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376656 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.000 local terms energy: -166.123749 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -602.509817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.509817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804758 (E_RNA) where: Base-Base interactions energy: -443.754 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.000 local terms energy: -159.050332 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.615 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -602.997418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208764 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.001 local terms energy: -169.180050 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -589.277423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.277423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476009 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.003 local terms energy: -158.794810 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.849 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -582.253243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474540 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.002 local terms energy: -155.371245 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -574.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538352 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -144.586747 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.352 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -566.444384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412362 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.001 local terms energy: -153.544795 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -564.714160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012190 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.004 local terms energy: -142.914932 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -563.121486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.121486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530414 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.001 local terms energy: -146.160859 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -44.977 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -487.104725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.104725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135207 (E_RNA) where: Base-Base interactions energy: -363.605 where: short stacking energy: -135.751 Base-Backbone interact. energy: -1.674 local terms energy: -125.292131 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.591997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.591997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.877935 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.310 local terms energy: -163.581382 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.556 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.052063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544883 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.161 local terms energy: -155.347628 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -51.990 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -601.257916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534500 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.122 local terms energy: -164.827858 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -580.505354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905544 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.005 local terms energy: -146.143517 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -578.663723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812264 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -170.808 Base-Backbone interact. energy: 0.076 local terms energy: -144.975159 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -580.310221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615820 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.122 local terms energy: -149.615937 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.278 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -572.534187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161486 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.002 local terms energy: -149.596105 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.614 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -567.243609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.243609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594163 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.157 local terms energy: -140.039841 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -578.382800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626444 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.003 local terms energy: -156.850932 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -52.045 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -480.368551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.519820 (E_RNA) where: Base-Base interactions energy: -364.422 where: short stacking energy: -130.424 Base-Backbone interact. energy: 2.365 local terms energy: -121.305470 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -609.728621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.728621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962854 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.001 local terms energy: -164.800502 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -600.373765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612662 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.002 local terms energy: -164.337369 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -597.845454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862084 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.003 local terms energy: -157.922478 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.178 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -581.494343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890204 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.002 local terms energy: -152.272319 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -578.111990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207737 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.054 local terms energy: -149.052114 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -580.496462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199241 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.041 local terms energy: -159.755958 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -50.218 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -568.419867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565163 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.015 local terms energy: -143.771390 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.868 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -568.371828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.371828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631324 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -160.656148 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -555.053589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649643 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.248 local terms energy: -134.820051 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.000 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -517.272450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.272450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.589206 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -142.035 Base-Backbone interact. energy: 0.333 local terms energy: -126.109540 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -610.029462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.212775 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.001 local terms energy: -167.701816 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -601.515411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736369 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.002 local terms energy: -160.656918 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -599.732315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163576 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -172.559 Base-Backbone interact. energy: -0.122 local terms energy: -163.260133 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.898 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -588.790759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390803 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.017 local terms energy: -157.901545 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -590.619994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.619994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966439 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.000 local terms energy: -159.432139 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -573.874209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273253 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.005 local terms energy: -158.401275 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -555.733883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.733883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078850 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.001 local terms energy: -146.985687 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.360 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: 408 Temperature: 1.250000 Total energy: -569.426304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747741 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.413 local terms energy: -147.976389 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -550.857394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257455 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.122 local terms energy: -145.085445 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.400 (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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -500.889627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.113384 (E_RNA) where: Base-Base interactions energy: -370.623 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.959 local terms energy: -130.102694 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.224 (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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -611.020392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070373 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.243 local terms energy: -165.757023 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -601.742459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189825 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.000 local terms energy: -166.006882 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.106 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.732100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061061 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.414 local terms energy: -165.445072 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.424 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -584.940279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320291 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.001 local terms energy: -143.556872 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -580.201349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915188 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.122 local terms energy: -144.309102 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -578.722914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.959192 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.634 local terms energy: -157.035290 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.005 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -567.070857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.070857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624350 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.008 local terms energy: -148.876332 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -569.148323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346921 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.000 local terms energy: -144.365401 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -49.301 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -553.259825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.259825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597247 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.000 local terms energy: -144.743172 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -480.312009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.312009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.278372 (E_RNA) where: Base-Base interactions energy: -363.844 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.464 local terms energy: -117.689381 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -608.387213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.506650 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.004 local terms energy: -167.496644 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -51.198 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -601.645358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.645358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833438 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.001 local terms energy: -165.353824 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.082 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: 410 Temperature: 1.000000 Total energy: -598.473520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.739155 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.001 local terms energy: -162.526118 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.266 (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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -584.364450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546443 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.456347 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -589.366650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709366 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.575 local terms energy: -162.679266 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -579.842753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405882 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.000 local terms energy: -162.651309 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.741729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.741729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340696 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.001 local terms energy: -148.228912 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -557.096725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436972 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.005 local terms energy: -148.567238 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -538.828843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.828843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.203275 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.285 local terms energy: -131.682388 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -47.753 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: 410 Temperature: 1.350000 Total energy: -503.176246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.176246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244489 (E_RNA) where: Base-Base interactions energy: -377.769 where: short stacking energy: -143.825 Base-Backbone interact. energy: 1.117 local terms energy: -127.592164 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.156854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271043 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.003 local terms energy: -163.889276 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.169 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -603.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876999 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.041 local terms energy: -164.116813 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.949 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: 411 Temperature: 1.000000 Total energy: -595.984521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.155757 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.025 local terms energy: -160.511069 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -588.237825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383179 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.008 local terms energy: -153.699818 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.798750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.106072 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.004 local terms energy: -151.959826 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.322 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -583.839974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307716 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.042 local terms energy: -152.492761 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -561.535056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036816 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.001 local terms energy: -143.480957 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -571.284164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131695 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.015 local terms energy: -160.676108 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.020557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360937 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.003 local terms energy: -132.998701 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -489.576504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.305866 (E_RNA) where: Base-Base interactions energy: -369.288 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.658 local terms energy: -120.360061 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -608.865138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041346 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.002 local terms energy: -162.210596 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.738 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -603.677135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.985997 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.049 local terms energy: -158.341735 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -602.879518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540089 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.002 local terms energy: -165.735243 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -594.324174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595248 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.004 local terms energy: -157.179030 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.054 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: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -595.606380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089715 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.005 local terms energy: -163.416756 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.175 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -583.789842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.789842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310862 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.000 local terms energy: -151.629969 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -50.507 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: 412 Temperature: 1.200000 Total energy: -572.782195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297637 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.004 local terms energy: -148.414898 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -583.957105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.010882 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.001 local terms energy: -165.544062 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -507.990712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.926903 (E_RNA) where: Base-Base interactions energy: -372.875 where: short stacking energy: -136.156 Base-Backbone interact. energy: -1.290 local terms energy: -134.901226 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -546.244506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.244506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501079 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.001 local terms energy: -136.024562 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -45.135 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -605.103128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.103128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.325579 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.000 local terms energy: -161.886682 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.947 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.157533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330904 (E_RNA) where: Base-Base interactions energy: -439.681 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.002 local terms energy: -164.647117 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -53.462 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -601.631424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.712719 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -161.380607 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -604.384652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490146 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.000 local terms energy: -170.387317 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.409079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643322 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.046 local terms energy: -167.386003 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.234 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.629202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141322 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -163.927 Base-Backbone interact. energy: 0.846 local terms energy: -157.349054 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -577.774845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486587 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.044 local terms energy: -150.249230 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -561.214296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.214296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533562 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.010 local terms energy: -136.465928 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -521.325878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.325878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011551 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.774 local terms energy: -136.102202 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -549.402636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584850 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.002 local terms energy: -136.147103 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.182 (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: 414 Temperature: 0.900000 Total energy: -616.226764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.226764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.471194 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.000 local terms energy: -166.465431 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -52.631 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -602.685791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.136143 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.001 local terms energy: -161.160624 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.493180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826416 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.339 local terms energy: -165.755498 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.308 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -597.637773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927202 (E_RNA) where: Base-Base interactions energy: -435.393 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.002 local terms energy: -162.532399 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.246 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.128349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893538 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -162.863 Base-Backbone interact. energy: 2.716 local terms energy: -160.617566 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -573.923894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280367 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.156 local terms energy: -149.436184 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -568.646422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857627 (E_RNA) where: Base-Base interactions energy: -433.458 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.018 local terms energy: -137.210092 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -577.994822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.994822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427824 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.122 local terms energy: -155.557663 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -556.446219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.506584 (E_RNA) where: Base-Base interactions energy: -415.920 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.046 local terms energy: -140.540264 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -501.060306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.060306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.625394 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -134.745 Base-Backbone interact. energy: 0.611 local terms energy: -129.721534 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -618.691347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.691347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.165654 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -174.026 Base-Backbone interact. energy: 0.345 local terms energy: -169.400035 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -606.481270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662350 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.012 local terms energy: -167.886286 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.670 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -592.584270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803771 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.075 local terms energy: -155.643523 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -593.101442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550537 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.712458 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.438 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -596.053414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509176 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -173.017 Base-Backbone interact. energy: 0.061 local terms energy: -160.179190 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -50.012 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -591.081582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261802 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.174 local terms energy: -163.688272 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -558.949977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544185 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.001 local terms energy: -150.260657 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.002 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -573.625176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.748356 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.124 local terms energy: -151.056544 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -557.095332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192745 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.001 local terms energy: -143.280564 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.265 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -498.724168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.724168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316293 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -142.603 Base-Backbone interact. energy: -1.069 local terms energy: -133.202024 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -616.011202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.011202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226410 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.006 local terms energy: -168.277960 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -603.507294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.507294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678902 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.004 local terms energy: -169.060551 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -600.106820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.203605 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.001 local terms energy: -155.969453 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -52.139 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -585.518506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713363 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -168.986103 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -592.023617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391099 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.003 local terms energy: -160.702762 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -583.015835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299799 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.002 local terms energy: -155.457067 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.209857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714900 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.005 local terms energy: -150.084018 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -575.459499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836259 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.002 local terms energy: -146.529303 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -505.877681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.877681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.201043 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.258 local terms energy: -134.555703 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -546.480122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.480122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.570244 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.052 local terms energy: -148.975315 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -50.253 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -613.136041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.300512 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.006 local terms energy: -168.111802 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -612.075441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.075441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.712447 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.002 local terms energy: -167.152238 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.378 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -598.787463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.787463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043037 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.266224 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.775 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -595.279677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625781 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.002 local terms energy: -158.521971 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.950 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -589.406631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564020 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.126560 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -573.751060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953703 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.291 local terms energy: -150.537109 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -578.560497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105252 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.122 local terms energy: -156.007617 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -555.863955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239317 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.006 local terms energy: -133.841452 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -508.293148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.293148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220653 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -138.039 Base-Backbone interact. energy: 1.509 local terms energy: -118.732231 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -539.208484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955275 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.054 local terms energy: -135.332408 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -46.620 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.150105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.150105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500656 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.006 local terms energy: -163.487727 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.272 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -603.758416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175786 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.011 local terms energy: -163.241272 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.472 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.598438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.598438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706045 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.165 local terms energy: -163.399705 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.357 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -591.938872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287021 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.375 local terms energy: -162.449800 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.834 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -574.526388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884236 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.000 local terms energy: -159.231564 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -576.809672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003734 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.322 local terms energy: -150.553632 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.106 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -568.226031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361364 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.021 local terms energy: -142.463961 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -555.212058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825051 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.004 local terms energy: -150.515089 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -557.637455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.637455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217474 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.000 local terms energy: -136.841720 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -47.166 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -527.623465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.623465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.162340 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -152.733 Base-Backbone interact. energy: 0.789 local terms energy: -129.180698 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -613.510560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.510560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.670704 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.003 local terms energy: -171.836381 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -602.990964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.990964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128426 (E_RNA) where: Base-Base interactions energy: -449.447 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.000 local terms energy: -153.680978 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -595.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818556 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.007 local terms energy: -161.058103 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -598.048192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408839 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.000 local terms energy: -168.306257 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -587.365303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561846 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.001 local terms energy: -152.358908 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -570.248317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581043 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.010 local terms energy: -143.876696 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.344 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -562.255454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567607 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.170 local terms energy: -155.381140 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -559.713738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.199581 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.002 local terms energy: -148.571386 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -545.630754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112584 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.008 local terms energy: -134.356752 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -479.911017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.845476 (E_RNA) where: Base-Base interactions energy: -355.206 where: short stacking energy: -118.082 Base-Backbone interact. energy: 1.276 local terms energy: -129.424742 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -610.535452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.535452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.731449 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.002 local terms energy: -173.803488 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -601.104183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.104183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226912 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.001 local terms energy: -156.925256 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -600.775620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012265 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.213 local terms energy: -161.509028 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -589.315213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803585 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -161.521 Base-Backbone interact. energy: 0.217 local terms energy: -167.693675 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -571.853664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.959595 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -147.019548 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.276 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -580.459249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999513 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.042 local terms energy: -152.470983 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -52.040 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -557.674226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.674226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.388671 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.333 local terms energy: -150.235061 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -563.612676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912199 (E_RNA) where: Base-Base interactions energy: -415.816 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.166 local terms energy: -148.151854 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -560.701601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084393 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -155.617 Base-Backbone interact. energy: 0.317 local terms energy: -154.366875 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.268 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -481.162349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.162349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070047 (E_RNA) where: Base-Base interactions energy: -362.771 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.349 local terms energy: -120.551506 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.223521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.223521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455667 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.575 local terms energy: -178.832496 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -52.427 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -606.829118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.829118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.126721 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -172.796014 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -52.546 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: 421 Temperature: 1.000000 Total energy: -582.791166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894126 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.002 local terms energy: -148.496818 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -599.375541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498628 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.042 local terms energy: -160.604751 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -578.767032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064615 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.045 local terms energy: -143.644542 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -575.551919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.643490 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.001 local terms energy: -146.429469 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.913 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -548.568378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.964674 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.027 local terms energy: -142.147453 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -47.333 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -564.380376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608829 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.002 local terms energy: -148.068730 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -559.551874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923133 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.012 local terms energy: -147.913100 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -491.167831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.167831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290399 (E_RNA) where: Base-Base interactions energy: -369.986 where: short stacking energy: -135.134 Base-Backbone interact. energy: 2.079 local terms energy: -126.383809 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -613.270533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.270533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346862 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.000 local terms energy: -175.547615 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.123 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -611.190524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429673 (E_RNA) where: Base-Base interactions energy: -449.665 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.000 local terms energy: -161.763694 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -601.569357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716360 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.282 local terms energy: -155.345679 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.389 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -596.603498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884503 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.001 local terms energy: -154.016942 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -583.059602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.306006 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -153.497865 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -570.090489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314110 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.042 local terms energy: -152.400195 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.378 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.139944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455147 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.048 local terms energy: -153.481055 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -48.709 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -545.111137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.111137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444920 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.013 local terms energy: -140.115862 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -509.609960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.609960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929664 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.940 local terms energy: -133.118659 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -558.612884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175192 (E_RNA) where: Base-Base interactions energy: -413.259 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.008 local terms energy: -145.908008 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068145 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.363 local terms energy: -167.085604 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.104 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -596.748215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030230 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.003 local terms energy: -161.663747 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.715407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.715407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175881 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.403112 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -594.408910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604757 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.004 local terms energy: -156.233563 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -577.508833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754772 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.217 local terms energy: -145.911018 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -574.543960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686550 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.020 local terms energy: -147.465835 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -562.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038118 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.002 local terms energy: -135.805619 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -47.200 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: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -504.689935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.689935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.952104 (E_RNA) where: Base-Base interactions energy: -365.650 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.217 local terms energy: -144.085744 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -554.565275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445698 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.122 local terms energy: -147.751215 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.989 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -559.134088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534612 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -162.507 Base-Backbone interact. energy: 0.232 local terms energy: -141.192131 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -49.227 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.657938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977029 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.000 local terms energy: -167.458508 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.849 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -600.560438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686019 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.000 local terms energy: -164.975993 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -605.560112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776787 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.001 local terms energy: -165.871890 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.392 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: 424 Temperature: 1.050000 Total energy: -584.174321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502971 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.040 local terms energy: -152.781138 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.381 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -577.747937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774783 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.002 local terms energy: -142.469940 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.099 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.477335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729801 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.002 local terms energy: -151.981071 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -570.176892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.176892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377645 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.127 local terms energy: -148.261132 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -518.424585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.424585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.160637 (E_RNA) where: Base-Base interactions energy: -381.134 where: short stacking energy: -147.208 Base-Backbone interact. energy: 0.286 local terms energy: -139.355876 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -555.133143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020966 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.169 local terms energy: -147.866511 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -558.601215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315930 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.001 local terms energy: -150.742048 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.184 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -613.747462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.747462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.939633 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.002 local terms energy: -170.897358 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -615.878367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.878367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.116279 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.041 local terms energy: -165.565316 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.759 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.496914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719130 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.044 local terms energy: -155.930597 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -45.940 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: 425 Temperature: 1.050000 Total energy: -589.268600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480045 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.001 local terms energy: -146.957246 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -52.428 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -582.591971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929706 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.000 local terms energy: -150.129008 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -576.754175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.873261 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -157.201931 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.545 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -568.248283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633241 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.585 local terms energy: -145.447984 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -562.327864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981454 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.020 local terms energy: -143.326613 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -504.644391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.644391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.262816 (E_RNA) where: Base-Base interactions energy: -371.781 where: short stacking energy: -142.367 Base-Backbone interact. energy: -1.587 local terms energy: -137.130020 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -555.978468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166539 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.042 local terms energy: -145.572269 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.752 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -618.672637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.672637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.721985 (E_RNA) where: Base-Base interactions energy: -449.032 where: short stacking energy: -174.751 Base-Backbone interact. energy: 0.374 local terms energy: -170.063458 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -589.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365718 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.002 local terms energy: -150.015272 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -588.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551948 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -161.858785 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -583.653705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118249 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.163 local terms energy: -153.644634 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -585.559187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308616 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.002 local terms energy: -152.823469 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -568.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348872 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.004 local terms energy: -152.305619 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -574.426542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948803 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.001 local terms energy: -153.231260 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -558.739086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464461 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.004 local terms energy: -142.912002 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -568.034113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.205293 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.001 local terms energy: -149.634594 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.921 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -491.628194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.628194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818032 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.320 local terms energy: -119.380526 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -609.559925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.559925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.651446 (E_RNA) where: Base-Base interactions energy: -446.018 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.001 local terms energy: -163.632000 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -52.752 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -597.659370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723490 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.006 local terms energy: -160.215749 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -601.183150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378334 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -160.478353 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.326 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: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -597.321269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555521 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.042 local terms energy: -165.483151 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -573.032143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308403 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -144.501278 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -47.875 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -566.848609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.578234 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.001 local terms energy: -153.704608 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.020695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669056 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.128 local terms energy: -152.232889 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -563.476117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.476117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692961 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.003 local terms energy: -151.142286 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -49.443 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: 427 Temperature: 1.300000 Total energy: -564.767888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038913 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.028 local terms energy: -151.484874 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.271 (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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -500.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912284 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -139.698 Base-Backbone interact. energy: -1.319 local terms energy: -131.106425 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -615.368097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.368097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.676893 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.041 local terms energy: -167.847548 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -52.430 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: 428 Temperature: 0.950000 Total energy: -595.106692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242595 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.001 local terms energy: -144.639778 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -598.426787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590542 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.001 local terms energy: -164.925458 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.048 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -593.962182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.523861 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.000 local terms energy: -158.869485 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.558 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -574.890469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066097 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.184 local terms energy: -162.410462 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.176 (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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -575.972174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162690 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.021 local terms energy: -146.094442 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -563.805772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147792 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.001 local terms energy: -146.529959 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -548.679528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.679528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027692 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.002 local terms energy: -151.200665 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -550.172545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444662 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.001 local terms energy: -140.190513 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -509.517712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.517712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711765 (E_RNA) where: Base-Base interactions energy: -369.526 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.486 local terms energy: -140.700192 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -611.799671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.045295 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.000 local terms energy: -175.366917 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -52.033 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: 429 Temperature: 0.950000 Total energy: -613.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.166956 (E_RNA) where: Base-Base interactions energy: -449.098 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.042 local terms energy: -164.026407 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.065 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -592.358243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569520 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.000 local terms energy: -167.372051 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.688122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.067449 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -156.649612 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -51.169 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: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -595.447345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789478 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.458019 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.732 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.104380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653227 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -141.478561 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.887472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.887472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339718 (E_RNA) where: Base-Base interactions energy: -423.520 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.003 local terms energy: -138.817276 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -561.523434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098844 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.002 local terms energy: -147.780865 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -560.182537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560496 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -141.208077 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -506.247430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.280103 (E_RNA) where: Base-Base interactions energy: -368.537 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.941 local terms energy: -137.801907 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -608.224607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.224607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488178 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.001 local terms energy: -167.486468 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.939 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: 430 Temperature: 0.950000 Total energy: -606.641102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.641102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827820 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.003 local terms energy: -165.335312 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -591.286316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484916 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.042 local terms energy: -161.689216 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -582.802000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092913 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.003 local terms energy: -150.721060 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -593.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745771 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.000 local terms energy: -162.552242 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -51.355 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -583.460157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795192 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.002 local terms energy: -147.594166 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -561.138323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389462 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.049 local terms energy: -142.688918 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.110 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -553.549761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110042 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.003 local terms energy: -140.018126 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -552.052182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497525 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.335 local terms energy: -133.375204 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -498.726425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.726425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.016569 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -145.829 Base-Backbone interact. energy: 6.524 local terms energy: -120.438621 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -599.762541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995118 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.002 local terms energy: -160.838324 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -605.700245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.828553 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.002 local terms energy: -165.796417 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -51.582 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -608.647469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.647469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668603 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.173 local terms energy: -168.014078 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.730 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -592.502137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766464 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.001 local terms energy: -153.275295 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -583.061268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388031 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.001 local terms energy: -153.884013 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -573.670773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965548 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -167.599 Base-Backbone interact. energy: 0.079 local terms energy: -141.386889 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -573.292782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.292782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934850 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.001 local terms energy: -154.767423 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -569.852913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261454 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.290 local terms energy: -160.077442 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -564.402235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927830 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.002 local terms energy: -146.389030 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.241 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -492.702080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.702080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.654782 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -132.550 Base-Backbone interact. energy: 1.799 local terms energy: -129.626652 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -614.307961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.326684 (E_RNA) where: Base-Base interactions energy: -448.465 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.001 local terms energy: -165.861350 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -607.441141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768405 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.242 local terms energy: -164.688330 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.988010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235927 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.003 local terms energy: -171.609666 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -49.640 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -590.483444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657882 (E_RNA) where: Base-Base interactions energy: -446.158 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -144.498576 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.616 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -586.641266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945667 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.011 local terms energy: -157.367842 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.793 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -588.884249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115037 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.007 local terms energy: -159.175681 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -51.261 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: 432 Temperature: 1.200000 Total energy: -568.941424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185049 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.214 local terms energy: -151.730837 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.038 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -564.245740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481675 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.002 local terms energy: -146.457103 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -562.560107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806398 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -147.724522 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -50.958 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -493.400515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.183454 (E_RNA) where: Base-Base interactions energy: -372.582 where: short stacking energy: -142.054 Base-Backbone interact. energy: 2.809 local terms energy: -124.410539 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -40.164 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -606.634669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.807125 (E_RNA) where: Base-Base interactions energy: -446.191 where: short stacking energy: -174.507 Base-Backbone interact. energy: -0.000 local terms energy: -161.302551 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -611.244215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.244215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480251 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.212 local terms energy: -169.912469 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.246320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.246320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581554 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.001 local terms energy: -163.511911 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -583.785055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788867 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.041 local terms energy: -153.496974 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -578.167088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.167088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343089 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.040 local terms energy: -156.533321 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -51.133 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -584.702139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.828930 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.240 local terms energy: -155.744018 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.625 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -581.386624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.872455 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.002 local terms energy: -152.976076 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -557.335069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.335069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581098 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.001 local terms energy: -131.773384 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.246 (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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -547.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.401097 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.006 local terms energy: -145.017840 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.538 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -505.265767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.087486 (E_RNA) where: Base-Base interactions energy: -372.991 where: short stacking energy: -140.127 Base-Backbone interact. energy: 3.660 local terms energy: -136.756263 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -36.012 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: 434 Temperature: 0.900000 Total energy: -607.158570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.158570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514087 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.001 local terms energy: -177.282186 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -601.347426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810599 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.001 local terms energy: -166.832380 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -51.032 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -598.706746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.706746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037487 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.042 local terms energy: -162.318943 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -586.545559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977801 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.126 local terms energy: -156.673232 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -597.934131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347736 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.001 local terms energy: -159.175887 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -579.950626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177427 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.160 local terms energy: -146.579231 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.024 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958760 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.002 local terms energy: -137.961261 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -556.766917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.163426 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.001 local terms energy: -149.658997 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -45.975 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -558.205036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421976 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.002 local terms energy: -141.273460 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -48.912 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -501.741597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.741597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.979199 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -139.513 Base-Backbone interact. energy: 0.876 local terms energy: -144.381024 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -614.352664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724352 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.002 local terms energy: -168.264038 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -612.920925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.920925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.240780 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.211 local terms energy: -166.515057 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.247 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -594.024625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399227 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.488 local terms energy: -152.093470 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -585.629050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.797983 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.000 local terms energy: -158.910985 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.751 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -585.072631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555266 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.001 local terms energy: -157.952937 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.454 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -569.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283189 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -162.405 Base-Backbone interact. energy: 0.151 local terms energy: -144.518605 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -583.221182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343539 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.010 local terms energy: -157.577111 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.107 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -568.714584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508086 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.280 local terms energy: -158.295798 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -570.061195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310546 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -162.993 Base-Backbone interact. energy: 2.626 local terms energy: -151.619183 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -52.067 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -498.268888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.268888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.703886 (E_RNA) where: Base-Base interactions energy: -362.677 where: short stacking energy: -137.097 Base-Backbone interact. energy: 1.021 local terms energy: -139.048054 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -613.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.015894 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.001 local terms energy: -172.057217 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -601.961872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273047 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.354 local terms energy: -167.830813 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.004 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -589.598936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821969 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.003 local terms energy: -158.303204 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -45.988 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -585.258095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.258095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540677 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.289 local terms energy: -149.235371 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.423 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -585.500201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749109 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -165.763 Base-Backbone interact. energy: -1.063 local terms energy: -153.411512 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.828313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296416 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.043 local terms energy: -158.208551 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -577.262415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590000 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -148.124148 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -562.240762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.578684 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.487 local terms energy: -160.445357 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -517.429682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.163496 (E_RNA) where: Base-Base interactions energy: -386.821 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.805 local terms energy: -131.537525 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -550.485577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.485577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105668 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.002 local terms energy: -140.389816 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.276 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.093570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149535 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.002 local terms energy: -166.729984 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.716121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048080 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.001 local terms energy: -152.771671 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -594.448235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.715521 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.006 local terms energy: -156.142068 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.917 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -601.449982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709907 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.122 local terms energy: -158.566779 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.386 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -580.853490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873402 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.003 local terms energy: -156.715723 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -47.461 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.754315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070596 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.003 local terms energy: -158.687947 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -559.458049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861074 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.577 local terms energy: -136.501553 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -554.814812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119150 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.003 local terms energy: -139.332741 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -480.491468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.162750 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -131.458 Base-Backbone interact. energy: 3.489 local terms energy: -137.956871 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.671 (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: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -546.852008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967660 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.006 local terms energy: -143.038291 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -50.474 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -617.164034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.164034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.325250 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.043 local terms energy: -171.381083 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -608.098889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177409 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.001 local terms energy: -164.697321 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -593.416152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684925 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.041 local terms energy: -161.699387 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -591.720933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165020 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.002 local terms energy: -159.120065 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -581.709118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055216 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.001 local terms energy: -145.849296 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -569.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821509 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.019 local terms energy: -147.451006 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.840 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -556.961752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420029 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.306 local terms energy: -139.242323 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -558.591078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013281 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.299 local terms energy: -141.979860 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -47.644 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -555.130044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408529 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.003 local terms energy: -137.683021 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.595 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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -490.875366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.875366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.546125 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.122 local terms energy: -125.140869 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.268697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466824 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -165.757783 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -611.845771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.845771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996862 (E_RNA) where: Base-Base interactions energy: -449.030 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.965684 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -52.691 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -601.115971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.115971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.293658 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.001 local terms energy: -154.443320 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -51.432 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -601.906640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946475 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.030 local terms energy: -163.819999 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.646 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.266940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.425572 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.042 local terms energy: -150.525801 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -571.189637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549152 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.032 local terms energy: -143.610736 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.196 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: 439 Temperature: 1.200000 Total energy: -572.898786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356141 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.030 local terms energy: -154.275542 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -554.480778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740706 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.001 local terms energy: -146.788938 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -45.873 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -551.099918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475892 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.038 local terms energy: -151.068955 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -493.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.517878 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -142.183 Base-Backbone interact. energy: 0.581 local terms energy: -126.528641 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -608.195429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514511 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.001 local terms energy: -164.510443 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -51.992 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -599.669564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.882753 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.004 local terms energy: -159.783129 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.380981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507182 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.887564 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.821 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -598.353148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720781 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.000 local terms energy: -163.524428 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.629 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -583.475460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.475460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593458 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.046 local terms energy: -154.272216 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -561.040835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473570 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.116 local terms energy: -146.671994 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -48.829 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -584.273336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418128 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.006 local terms energy: -153.425829 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.814 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079000 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.000 local terms energy: -139.826166 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -560.624307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136067 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.009 local terms energy: -143.569430 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -49.844 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -484.808069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.926666 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -134.065 Base-Backbone interact. energy: 0.170 local terms energy: -122.302979 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -608.402885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.402885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.615607 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.002 local terms energy: -170.947913 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -49.744 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.139122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313202 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.000 local terms energy: -166.900170 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.054 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: 441 Temperature: 1.000000 Total energy: -585.468378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.468378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653814 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.016 local terms energy: -159.217024 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.035 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -589.380340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635756 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.126 local terms energy: -163.592811 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -597.523828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.910490 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.075 local terms energy: -162.395754 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -561.955625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.955625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392946 (E_RNA) where: Base-Base interactions energy: -414.252 where: short stacking energy: -160.026 Base-Backbone interact. energy: 0.183 local terms energy: -148.324340 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -560.446166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582590 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.005 local terms energy: -143.053760 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -50.131 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -563.164422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703736 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.000 local terms energy: -148.685475 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -552.484134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737060 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.124 local terms energy: -144.571580 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -486.226610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.226610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389179 (E_RNA) where: Base-Base interactions energy: -361.752 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.117 local terms energy: -127.555463 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -612.917240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.917240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.992202 (E_RNA) where: Base-Base interactions energy: -451.586 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.000 local terms energy: -161.784037 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.023445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078474 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -171.525 Base-Backbone interact. energy: 1.007 local terms energy: -157.559961 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.030 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -582.650582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908950 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.021 local terms energy: -162.480394 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -583.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643156 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.020 local terms energy: -150.917738 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.728348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059749 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.003 local terms energy: -158.562815 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -577.923913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329858 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.042 local terms energy: -145.807024 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -572.203292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401790 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.002 local terms energy: -153.558631 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.917 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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -561.958017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.694278 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.122 local terms energy: -141.710780 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -546.994711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875607 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.314 local terms energy: -148.164794 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -491.250106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.250106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.898969 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.827 local terms energy: -129.272077 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.425524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.425524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636184 (E_RNA) where: Base-Base interactions energy: -448.520 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.001 local terms energy: -163.114491 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -610.391725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615723 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.001 local terms energy: -165.946185 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -595.223234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.223234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391154 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.004 local terms energy: -156.480319 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.464 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -590.815032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.513320 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.017 local terms energy: -164.146256 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.702 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: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.069759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294626 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.265400 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.454100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984522 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.011 local terms energy: -148.680716 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -561.298085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.298085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036040 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -140.774461 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -553.847200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988470 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.281 local terms energy: -138.358158 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -45.987 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: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -552.712931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032005 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.026 local terms energy: -147.923772 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -485.888505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.798073 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -134.550 Base-Backbone interact. energy: 0.901 local terms energy: -122.485234 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -616.756700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.756700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.969793 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.282 local terms energy: -169.304410 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.157 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -599.738250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887710 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.003 local terms energy: -166.563858 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -52.592 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -593.590615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.590615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681940 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.002 local terms energy: -154.781142 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.348 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: 444 Temperature: 1.050000 Total energy: -591.661788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741463 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.005 local terms energy: -157.960592 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.187 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: 444 Temperature: 1.100000 Total energy: -583.018860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339163 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.001 local terms energy: -152.965939 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -586.163208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565501 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -176.439 Base-Backbone interact. energy: -0.023 local terms energy: -147.719954 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -51.006 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -547.596418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.077349 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.004 local terms energy: -135.384022 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -48.124 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -558.243486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552587 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.290 local terms energy: -131.508518 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -46.238 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -550.895967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.267975 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.013 local terms energy: -146.544163 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -484.642184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.642184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.553971 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.379 local terms energy: -124.015808 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.493265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642557 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.046 local terms energy: -163.273282 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -598.245339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.439925 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.015 local terms energy: -165.217905 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -597.700641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.700641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824219 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.002 local terms energy: -162.294595 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -589.740479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097638 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.000 local terms energy: -160.898187 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -577.761984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084120 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.160 local terms energy: -146.464851 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.588 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -562.543100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789328 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -161.648 Base-Backbone interact. energy: 1.175 local terms energy: -142.062001 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -573.534663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380011 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.005 local terms energy: -153.206847 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -566.176932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.799179 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -148.103049 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.017 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: 445 Temperature: 1.300000 Total energy: -549.740206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.615258 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -159.839 Base-Backbone interact. energy: 0.767 local terms energy: -134.809184 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -483.897443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.897443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684877 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.297 local terms energy: -133.748800 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.665807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.665807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.082083 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.015 local terms energy: -168.412344 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -606.160200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285866 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.003 local terms energy: -162.353880 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -592.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854873 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.156 local terms energy: -156.013906 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -46.158 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -586.148970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.148970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556831 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.013 local terms energy: -161.025865 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.142 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -587.876437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071937 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.002 local terms energy: -153.614933 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.250 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680032 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.003 local terms energy: -144.792082 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -563.465306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.661474 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.285 local terms energy: -137.437772 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -570.758025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.875762 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.002 local terms energy: -156.198250 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.598 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -562.289521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.455945 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.184 local terms energy: -149.283660 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -489.506790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.506790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910299 (E_RNA) where: Base-Base interactions energy: -377.000 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.313 local terms energy: -113.597200 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -613.764307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.764307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915715 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.007 local terms energy: -167.400017 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -49.173 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.036408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444225 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.002 local terms energy: -156.115962 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -600.309839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.309839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506237 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.001 local terms energy: -162.522680 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -585.940516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456287 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.001 local terms energy: -165.081236 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.836313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280197 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.041 local terms energy: -153.547086 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.131 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -564.734825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292443 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.172 local terms energy: -149.217106 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.456 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -565.695403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.445599 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.005 local terms energy: -138.989848 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -574.147730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552863 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.001 local terms energy: -143.507835 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.870 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: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -554.843077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.843077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617706 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.004 local terms energy: -138.686507 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -478.275047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.275047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.463242 (E_RNA) where: Base-Base interactions energy: -363.138 where: short stacking energy: -133.352 Base-Backbone interact. energy: 1.909 local terms energy: -119.234715 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.817149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.817149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120621 (E_RNA) where: Base-Base interactions energy: -442.442 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.002 local terms energy: -164.676995 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.751 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -604.390312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609518 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.001 local terms energy: -163.165343 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -598.392991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451343 (E_RNA) where: Base-Base interactions energy: -448.374 where: short stacking energy: -175.257 Base-Backbone interact. energy: -0.002 local terms energy: -150.075920 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -594.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.574522 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -164.552 Base-Backbone interact. energy: 0.110 local terms energy: -161.810661 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -576.683843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774826 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -151.733542 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.828 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -579.861732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.861732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205200 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -149.986538 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.110 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -562.659072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095996 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.029 local terms energy: -145.376783 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.506 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -566.077574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538672 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.011 local terms energy: -143.079170 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -50.565 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -571.533080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842327 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.005 local terms energy: -152.614877 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -481.841994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.841994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.627053 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -131.292 Base-Backbone interact. energy: 1.583 local terms energy: -123.695009 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -596.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621143 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.002 local terms energy: -159.780612 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -597.357886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382078 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.001 local terms energy: -155.807214 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -595.926736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060856 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.000 local terms energy: -154.083351 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -588.307300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.307300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621530 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.526097 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.324 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -586.569481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829957 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.007 local terms energy: -149.149052 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -52.121 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -587.162169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220968 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.003 local terms energy: -153.196862 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.052 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -577.941234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.941234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098986 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.003 local terms energy: -154.272877 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -571.780276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973915 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.005 local terms energy: -159.352356 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.812 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -563.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.273744 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.301 local terms energy: -138.724011 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.836 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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -490.528450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.528450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.284682 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -135.926 Base-Backbone interact. energy: -0.185 local terms energy: -127.878503 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -611.361138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.361138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.633849 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.631 local terms energy: -167.730397 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.223 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -593.470925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995498 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.080 local terms energy: -160.255133 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -585.605514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698594 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.005 local terms energy: -162.516217 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.684 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -597.668111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311477 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.001 local terms energy: -159.315282 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.271 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -585.547528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008465 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.662330 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -579.390542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.390542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930424 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.008 local terms energy: -150.463177 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -47.863 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -584.309016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669028 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.000 local terms energy: -155.062108 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -559.038805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705624 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.157 local terms energy: -141.885407 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -562.230286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701302 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.003 local terms energy: -138.227552 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -498.838218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.781852 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -141.678 Base-Backbone interact. energy: -1.536 local terms energy: -129.375960 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -616.357907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.357907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.575115 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.045 local terms energy: -173.664931 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -605.601996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.054798 (E_RNA) where: Base-Base interactions energy: -434.345 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.001 local terms energy: -172.289293 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -595.653586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122008 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.003 local terms energy: -156.984867 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -585.264129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419172 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.002 local terms energy: -156.648393 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.268 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580021 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.004 local terms energy: -151.797097 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -577.644209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.644209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046082 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.212 local terms energy: -145.940589 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -564.012403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482831 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.004 local terms energy: -145.296852 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -560.600897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.600897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721747 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.238 local terms energy: -144.488097 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.441 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -560.914357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137398 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.594 local terms energy: -137.010184 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -474.516863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.355938 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -132.101 Base-Backbone interact. energy: 0.698 local terms energy: -117.446147 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -36.591 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -618.758828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.758828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.960238 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -179.204 Base-Backbone interact. energy: -0.042 local terms energy: -169.403734 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -604.749934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.749934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899353 (E_RNA) where: Base-Base interactions energy: -445.461 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.001 local terms energy: -159.689110 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.531844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771226 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -164.392200 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -595.968716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.387027 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.253 local terms energy: -162.636349 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.195 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -579.988054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317489 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.043 local terms energy: -156.238961 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -575.253167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664777 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.471 local terms energy: -158.272900 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -566.387083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.387083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932818 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.009 local terms energy: -145.791190 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -50.731 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: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -545.366568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.366568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502461 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.042 local terms energy: -130.120570 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -9.068 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -557.875714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137545 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.006 local terms energy: -145.871230 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.262 (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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -487.220844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000665 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -142.223 Base-Backbone interact. energy: 4.525 local terms energy: -112.514972 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -36.295 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325636 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.000 local terms energy: -168.856172 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -602.240938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.240938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464642 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.000 local terms energy: -164.690568 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -603.153058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178267 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.001 local terms energy: -159.017260 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -587.370515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714454 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.425 local terms energy: -151.848174 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -579.573150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807024 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.005 local terms energy: -151.615328 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.458 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -584.544679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.129831 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -149.820198 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -568.341659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.341659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914181 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.006 local terms energy: -157.398313 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -564.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210983 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.002 local terms energy: -147.460649 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.701 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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -547.373136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831149 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.004 local terms energy: -143.099729 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -492.730498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.730498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.748503 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -128.111 Base-Backbone interact. energy: 1.201 local terms energy: -123.135036 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -609.103809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.103809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231627 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.000 local terms energy: -165.228301 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -600.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213952 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.002 local terms energy: -161.590294 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -596.238542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813397 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.123 local terms energy: -156.432401 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -589.899045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227911 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.003 local terms energy: -152.072504 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.590 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -595.217259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600582 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.212 local terms energy: -167.551569 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -583.203378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.621961 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.003 local terms energy: -150.056374 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -570.281221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.281221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913348 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.001 local terms energy: -142.410114 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.367 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -561.234082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649739 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.001 local terms energy: -143.641600 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -551.130567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.130567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599906 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.047 local terms energy: -129.917088 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -479.974548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.974548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823679 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -128.896 Base-Backbone interact. energy: 3.337 local terms energy: -120.494969 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -607.278702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546640 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.625 local terms energy: -167.854112 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.841886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198441 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.000 local terms energy: -166.926945 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -595.736337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.121192 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.322 local terms energy: -160.721099 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -596.522579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.522579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693245 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.477 local terms energy: -164.790986 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -583.492515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676646 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.001 local terms energy: -150.103035 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -586.173992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889632 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.004 local terms energy: -156.679541 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.319 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -572.439443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856974 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.292 local terms energy: -157.876434 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.736 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -555.565117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060685 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -152.387 Base-Backbone interact. energy: 2.025 local terms energy: -151.946591 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -48.077 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -549.996157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.996157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500513 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.001 local terms energy: -136.191093 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.504 (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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -492.958046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.958046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386918 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.709 local terms energy: -127.677070 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.432 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -612.139995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.139995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353927 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.000 local terms energy: -167.274482 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -601.308295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.721885 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.000 local terms energy: -174.188640 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -598.230317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339639 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.001 local terms energy: -160.221217 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.611 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -596.590838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632496 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.001 local terms energy: -167.226292 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -580.349892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571308 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.003 local terms energy: -151.793835 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.221 (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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -575.735929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.735929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813332 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.003 local terms energy: -142.556759 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.671 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -568.514061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772510 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.003 local terms energy: -144.031823 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -570.043872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498039 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.159 local terms energy: -148.688908 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -546.580955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003990 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.124 local terms energy: -128.958777 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -477.605267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.605267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.303347 (E_RNA) where: Base-Base interactions energy: -353.954 where: short stacking energy: -121.662 Base-Backbone interact. energy: 3.689 local terms energy: -128.038652 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -36.326 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -613.002591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.070840 (E_RNA) where: Base-Base interactions energy: -449.612 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.001 local terms energy: -163.692390 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -603.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524046 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.290 local terms energy: -161.819010 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.080 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: 457 Temperature: 1.000000 Total energy: -595.359561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.471023 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.007 local terms energy: -160.115042 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.886 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -591.486282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659197 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -155.518215 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -591.713873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823783 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.006 local terms energy: -156.749955 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -578.114254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601843 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.000 local terms energy: -165.760484 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -48.506 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -558.661620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380457 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.034 local terms energy: -142.298554 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -555.969734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.969734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753657 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.325 local terms energy: -139.692328 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -570.582963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149353 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.744330 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -506.287416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817449 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -140.943 Base-Backbone interact. energy: 1.580 local terms energy: -129.797559 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.500495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.500495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.620544 (E_RNA) where: Base-Base interactions energy: -448.359 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.122 local terms energy: -164.139520 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -605.843890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.139563 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.000 local terms energy: -165.288988 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.394930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593065 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -165.283 Base-Backbone interact. energy: 0.362 local terms energy: -153.464166 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -590.358614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433241 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.045 local terms energy: -149.682885 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -584.724607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837904 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.006 local terms energy: -156.307964 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -580.982433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160732 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.002 local terms energy: -151.795223 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -51.841 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -566.251148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428562 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.001 local terms energy: -145.841315 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -536.793250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.220486 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.043 local terms energy: -130.304542 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -45.743 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -503.938323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.938323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059827 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -140.994 Base-Backbone interact. energy: -1.223 local terms energy: -120.592816 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -39.629 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -545.950853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982322 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.005 local terms energy: -151.421621 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -609.484664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.948362 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.415982 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -596.319521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052113 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -156.325239 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -600.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414317 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.004 local terms energy: -161.496589 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.434 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -593.312828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418456 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.002 local terms energy: -156.689660 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -575.752407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142222 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.002 local terms energy: -156.096248 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.057 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985916 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.001 local terms energy: -165.437149 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -52.942 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -562.302780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525416 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.239 local terms energy: -153.397302 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -539.897955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.897955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.461494 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.002 local terms energy: -143.786178 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -521.176417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.176417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.430436 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -151.468 Base-Backbone interact. energy: 0.332 local terms energy: -121.863589 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -40.194 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -541.270187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.270187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188699 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.008 local terms energy: -145.025910 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -613.222345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.222345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.318817 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.001 local terms energy: -167.640494 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -584.343150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540293 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.022 local terms energy: -151.416097 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -596.277049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592984 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.002 local terms energy: -160.840205 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -589.050369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300821 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -153.381503 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -581.938560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052066 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.001 local terms energy: -157.352955 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -572.497682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663350 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.122 local terms energy: -148.772603 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -548.175479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541206 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.042 local terms energy: -128.850965 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -566.470165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888477 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.743 local terms energy: -146.526938 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.167 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -554.879321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.879321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252896 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -150.461 Base-Backbone interact. energy: -0.004 local terms energy: -141.698814 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -46.529 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: 460 Temperature: 1.350000 Total energy: -494.001221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.453177 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -137.053 Base-Backbone interact. energy: 2.255 local terms energy: -122.303928 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -608.390458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.390458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457333 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.124 local terms energy: -166.244733 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.406 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: 461 Temperature: 0.950000 Total energy: -605.612477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920410 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.245 local terms energy: -167.640996 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -589.785602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.222777 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.004 local terms energy: -162.095446 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -597.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475925 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.002 local terms energy: -158.546115 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.646 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.655779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777877 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.017 local terms energy: -154.294525 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -566.923153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.923153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.245322 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.002 local terms energy: -144.411199 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -47.275 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: 461 Temperature: 1.200000 Total energy: -576.302015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496311 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.004 local terms energy: -155.993664 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -557.414588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.414588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.937582 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.002 local terms energy: -147.623078 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -547.526843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.931572 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.004 local terms energy: -131.556998 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -50.042 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -495.379027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.379027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.021665 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.107 local terms energy: -126.453145 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.851441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.934508 (E_RNA) where: Base-Base interactions energy: -449.877 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.168 local terms energy: -158.889164 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -603.553918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642908 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.001 local terms energy: -169.491986 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -595.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081092 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.000 local terms energy: -166.047127 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -589.097718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418128 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.001 local terms energy: -158.334836 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -575.807647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328822 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -165.954 Base-Backbone interact. energy: 0.542 local terms energy: -155.120904 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -577.702557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990032 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.001 local terms energy: -150.036582 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -571.279085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588787 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.002 local terms energy: -141.453105 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -574.744053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004480 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.021 local terms energy: -152.814738 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -49.230 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -548.615523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.017937 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.007 local terms energy: -136.840717 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -494.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.780778 (E_RNA) where: Base-Base interactions energy: -363.950 where: short stacking energy: -142.269 Base-Backbone interact. energy: 1.992 local terms energy: -133.822064 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -605.299772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.299772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405237 (E_RNA) where: Base-Base interactions energy: -447.042 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.000 local terms energy: -158.362508 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -51.209 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -607.166652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.166652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.409553 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.001 local terms energy: -167.753926 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -587.987741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527700 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.002 local terms energy: -158.029036 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -595.247308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558524 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.001 local terms energy: -166.484488 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -568.116439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310173 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.007 local terms energy: -154.028368 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -584.104112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.104112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520241 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.011 local terms energy: -160.825952 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.141 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -558.303554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776003 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.006 local terms energy: -145.807601 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -573.152287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.152287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342037 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.004 local terms energy: -149.502392 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.281 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -547.615899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661835 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.292 local terms energy: -136.435738 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -50.549 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -483.209748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.209748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195491 (E_RNA) where: Base-Base interactions energy: -364.135 where: short stacking energy: -129.704 Base-Backbone interact. energy: -0.255 local terms energy: -119.804791 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.702913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.702913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209831 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.002 local terms energy: -170.406259 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -605.182360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.182360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.338853 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.010 local terms energy: -164.203726 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.838 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: 464 Temperature: 1.000000 Total energy: -590.851683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.851683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033341 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.005 local terms energy: -156.726628 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.429 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -599.236351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600751 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.001 local terms energy: -162.800521 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -588.165851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.729740 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.315 local terms energy: -162.378639 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -47.531 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -562.492739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299253 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.193 local terms energy: -144.763428 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -563.704117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229298 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.575 local terms energy: -141.709111 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -573.315274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517422 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.001 local terms energy: -152.812539 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.873 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: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -541.366077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.538141 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.246 local terms energy: -132.511779 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -45.376 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -495.196072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637286 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.418 local terms energy: -112.623305 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -35.586 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -619.690001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.690001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.850058 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.000 local terms energy: -171.050218 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -591.082139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227648 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.004 local terms energy: -156.911781 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -50.035 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -600.439417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867578 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.122 local terms energy: -163.949967 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -53.281 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -593.028516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162545 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.005 local terms energy: -165.215944 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -590.152523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575993 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.002 local terms energy: -165.424429 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.000 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -567.108170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.108170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256750 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.005 local terms energy: -149.066523 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -562.719221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176865 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.003 local terms energy: -143.310185 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -533.746428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097657 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.245 local terms energy: -139.502504 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -556.171083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517777 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -167.569 Base-Backbone interact. energy: 0.162 local terms energy: -135.317114 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -52.450 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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -476.177161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.177161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.229549 (E_RNA) where: Base-Base interactions energy: -359.878 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.196 local terms energy: -117.155550 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.685575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136317 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.016 local terms energy: -174.062054 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.392271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617235 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.001 local terms energy: -157.897357 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.214 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -597.837975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.077051 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.012 local terms energy: -165.699984 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -599.214818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372721 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.001 local terms energy: -159.267090 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -588.610748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750903 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.001 local terms energy: -161.486067 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -52.698 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -563.699750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.699750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.903025 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.044 local terms energy: -144.704153 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -561.824121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335580 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.009 local terms energy: -146.859345 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -48.973 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: 466 Temperature: 1.250000 Total energy: -549.965236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.965236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449681 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.023 local terms energy: -138.180258 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -555.588304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.588304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704629 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.000 local terms energy: -143.346199 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.427 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -488.990199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.659921 (E_RNA) where: Base-Base interactions energy: -364.459 where: short stacking energy: -137.152 Base-Backbone interact. energy: 0.010 local terms energy: -130.211080 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.862690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.862690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041913 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.587 local terms energy: -161.511873 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -606.970074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.970074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173322 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -168.420778 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -589.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692399 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -147.989430 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -578.871874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038403 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.037 local terms energy: -156.609938 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.233 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -592.131029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460250 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.000 local terms energy: -153.228366 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -581.512259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001323 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -166.947 Base-Backbone interact. energy: 0.198 local terms energy: -159.319165 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -571.161288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486419 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.005 local terms energy: -143.118678 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -570.474992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695280 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.216 local terms energy: -150.025969 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -560.065819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347363 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.635 local terms energy: -145.874432 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.238 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -478.807098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.807098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.753290 (E_RNA) where: Base-Base interactions energy: -368.822 where: short stacking energy: -138.281 Base-Backbone interact. energy: 2.535 local terms energy: -114.466357 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -611.705479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.191137 (E_RNA) where: Base-Base interactions energy: -452.206 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.238 local terms energy: -159.747295 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -600.498945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587897 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.000 local terms energy: -165.251261 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.924 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -594.531012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156453 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.640314 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -588.537857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941613 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.006 local terms energy: -150.042933 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -577.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844624 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.142 local terms energy: -153.225985 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -582.535833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760380 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.002 local terms energy: -164.006816 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -569.936089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176347 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.001 local terms energy: -149.164023 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -565.808388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.885672 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.004 local terms energy: -150.182460 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -554.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.241499 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.004 local terms energy: -150.678566 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -50.082 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -476.924568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.924568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389867 (E_RNA) where: Base-Base interactions energy: -346.485 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.939 local terms energy: -131.965784 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.038445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.120318 (E_RNA) where: Base-Base interactions energy: -444.590 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.107 local terms energy: -159.423480 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -595.178480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644883 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.002 local terms energy: -156.494990 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.103 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -595.649877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974271 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.122 local terms energy: -160.095147 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.908 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -571.619549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853042 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.044 local terms energy: -141.337147 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.839 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.098795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.098795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459779 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.000 local terms energy: -155.103730 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -581.184980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931686 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.201 local terms energy: -157.076684 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -570.341703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.341703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692131 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.387 local terms energy: -144.870483 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -566.790904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298588 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.122 local terms energy: -138.581476 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -49.348 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -557.910275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784792 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.242 local terms energy: -138.419552 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -465.261269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.750816 (E_RNA) where: Base-Base interactions energy: -348.557 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.485 local terms energy: -117.708750 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -603.394205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.394205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491674 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.004 local terms energy: -160.115970 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -603.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099032 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.239 local terms energy: -161.458350 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.900 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: 470 Temperature: 1.000000 Total energy: -582.510709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641079 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.002 local terms energy: -155.573993 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.674 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: 470 Temperature: 1.050000 Total energy: -588.940051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078995 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.002 local terms energy: -162.665517 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.533 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -579.299087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551345 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.004 local terms energy: -155.719432 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -578.781745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973631 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.009 local terms energy: -154.919540 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -564.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762616 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.003 local terms energy: -151.086764 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -560.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066025 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.001 local terms energy: -133.956712 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -45.279 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -553.921700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.921700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509182 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.104 local terms energy: -146.378705 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -48.924 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -445.967666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.967666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.539196 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -118.695 Base-Backbone interact. energy: -1.233 local terms energy: -130.304676 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.813142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099173 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.294 local terms energy: -167.715564 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -51.816 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.823979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005419 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.002 local terms energy: -160.664744 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.095 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -591.465759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571884 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -152.765636 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -587.814901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067684 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.002 local terms energy: -156.008171 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -585.701952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886254 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -158.117304 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -576.375570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455524 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.282 local terms energy: -157.981311 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -571.592951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913709 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.001 local terms energy: -156.227373 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.823 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -564.352985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090453 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.042 local terms energy: -154.379077 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.067 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -556.369322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804720 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.002 local terms energy: -144.010027 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -46.807 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -474.782337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.782337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.465870 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -138.093 Base-Backbone interact. energy: 5.167 local terms energy: -120.533045 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -609.988257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.988257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188400 (E_RNA) where: Base-Base interactions energy: -440.648 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.000 local terms energy: -169.540508 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.917541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046278 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.002 local terms energy: -158.953500 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -595.618186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837718 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.004 local terms energy: -156.978953 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -589.070262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.070262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098600 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.123 local terms energy: -160.125264 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.196 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: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -591.115348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259759 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.000 local terms energy: -161.489843 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -578.150523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594075 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.003 local terms energy: -150.595596 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -560.354846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231982 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.006 local terms energy: -143.854897 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -567.345828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567706 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.009 local terms energy: -150.656553 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -549.374310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.782195 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.001 local terms energy: -148.293984 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -460.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.475528 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -125.649 Base-Backbone interact. energy: 2.687 local terms energy: -115.846276 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -614.709961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.709961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.847018 (E_RNA) where: Base-Base interactions energy: -448.052 where: short stacking energy: -176.185 Base-Backbone interact. energy: -0.001 local terms energy: -166.793638 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.412 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: 473 Temperature: 0.950000 Total energy: -597.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724137 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.001 local terms energy: -160.507454 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -52.300 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -604.883558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.979848 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -170.420 Base-Backbone interact. energy: 2.464 local terms energy: -167.216759 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -595.403197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558052 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.000 local terms energy: -161.475121 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -48.617 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: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -581.035956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241125 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.240 local terms energy: -154.819207 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -49.905 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: 473 Temperature: 1.150000 Total energy: -565.951771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142429 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.666 local terms energy: -146.125998 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -47.728 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: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -573.591157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812617 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.001 local terms energy: -136.946244 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.952 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -545.534410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.534410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.249277 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.002 local terms energy: -148.509387 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -570.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422409 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -163.732 Base-Backbone interact. energy: 0.698 local terms energy: -144.180823 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.289 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -484.046788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.517176 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.046 local terms energy: -119.922861 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -612.365055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.589785 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.156 local terms energy: -170.437597 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.068451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458715 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.001 local terms energy: -166.681074 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -597.274370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579305 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.005 local terms energy: -161.461055 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -589.427449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694443 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.008 local terms energy: -160.574474 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.385 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -580.815219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022310 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.011 local terms energy: -154.589576 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -563.070965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138558 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.008 local terms energy: -144.482060 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -44.983 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -574.035256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121304 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.157 local terms energy: -147.396258 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.394 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -548.897360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.897360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181445 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.039 local terms energy: -137.580046 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -547.750355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138849 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.032 local terms energy: -134.644990 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -492.610927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.610927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663158 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -141.360 Base-Backbone interact. energy: 0.436 local terms energy: -122.262233 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -615.966572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.966572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135866 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.004 local terms energy: -170.523252 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -596.436144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599494 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -163.208209 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -592.331107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743108 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.110 local terms energy: -159.354220 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.543 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -591.635882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300913 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.134 local terms energy: -160.352364 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -580.935966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373716 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.001 local terms energy: -153.516409 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -572.853140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190070 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.003 local terms energy: -152.645814 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.218 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -539.947882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.947882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302418 (E_RNA) where: Base-Base interactions energy: -408.000 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.084 local terms energy: -132.217778 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -46.605 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -548.350018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.350018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.869526 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.018 local terms energy: -139.536835 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -50.563 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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -549.944705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160217 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.001 local terms energy: -135.622737 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.216 (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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -478.753460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.753460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873275 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -134.893 Base-Backbone interact. energy: 1.792 local terms energy: -120.985309 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -614.501459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.501459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.638006 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.002 local terms energy: -172.612857 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -604.103927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.103927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.209805 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.001 local terms energy: -163.928435 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.952 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -595.822428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057120 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.005 local terms energy: -159.341145 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -51.857 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -596.273461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590754 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.002 local terms energy: -164.600705 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -570.690440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.055090 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.007 local terms energy: -143.601813 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -570.916232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288930 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.331 local terms energy: -141.092524 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.501 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: 476 Temperature: 1.200000 Total energy: -556.869391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354505 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.002 local terms energy: -154.219425 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -536.898690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.898690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342489 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.007 local terms energy: -132.139274 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -547.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349907 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.037 local terms energy: -138.065298 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -45.927 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -481.264257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.264257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.279031 (E_RNA) where: Base-Base interactions energy: -361.830 where: short stacking energy: -131.967 Base-Backbone interact. energy: -0.570 local terms energy: -120.879629 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -608.698851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095998 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -167.367599 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -612.279417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.709520 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.156 local terms energy: -164.646240 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -595.252709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784977 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.132 local terms energy: -162.873139 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -574.571369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830040 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.007 local terms energy: -150.095958 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -583.353006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785256 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.000 local terms energy: -159.652315 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -582.824095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186493 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.005 local terms energy: -151.667588 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -557.192241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630335 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.009 local terms energy: -135.014538 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -46.964 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: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -557.694020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.694020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865910 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.289 local terms energy: -144.658689 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -551.092833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486721 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.003 local terms energy: -130.708403 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -47.933 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -461.137335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.137335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.506092 (E_RNA) where: Base-Base interactions energy: -345.829 where: short stacking energy: -131.584 Base-Backbone interact. energy: 0.270 local terms energy: -117.947017 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -606.682222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.682222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815270 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.047 local terms energy: -168.606288 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -604.210496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351533 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.001 local terms energy: -161.352032 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.579 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.852277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231320 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.050 local terms energy: -154.486708 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -584.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.898483 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.002 local terms energy: -149.891643 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.753 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: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -586.762120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119737 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.453 local terms energy: -151.338252 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -572.831952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849145 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.000 local terms energy: -147.817550 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.332 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -561.857421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357698 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.049 local terms energy: -147.025469 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -49.244 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -553.961118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.961118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258585 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.002 local terms energy: -147.979321 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.667 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -553.451006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.451006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721109 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.421 local terms energy: -136.703533 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -46.930 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -463.386835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.386835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.966964 (E_RNA) where: Base-Base interactions energy: -341.076 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.132 local terms energy: -125.759741 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 3.580 (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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -609.568871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842548 (E_RNA) where: Base-Base interactions energy: -447.863 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.042 local terms energy: -165.270654 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -599.944967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210993 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.014 local terms energy: -160.818127 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.460 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -606.692077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797808 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.001 local terms energy: -168.653506 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -597.999109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.120346 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.001 local terms energy: -152.849901 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -585.679269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058054 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.043 local terms energy: -150.400297 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.143 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -568.949351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180567 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.002 local terms energy: -144.017127 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.674 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: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -565.259401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807115 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.003 local terms energy: -140.631852 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -558.493455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.925695 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.078 local terms energy: -141.391958 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -47.676 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -545.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.033559 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.593 local terms energy: -144.792551 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -491.298212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.298212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848401 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -140.057 Base-Backbone interact. energy: 4.611 local terms energy: -131.639717 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -613.005446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.356524 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.001 local terms energy: -167.430589 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.241 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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -604.479657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587086 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.005 local terms energy: -164.285733 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -589.578953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761920 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.018 local terms energy: -159.387268 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.534 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -594.937018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367152 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.012 local terms energy: -155.880594 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -581.502890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595456 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.001 local terms energy: -156.790655 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.766 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -575.006377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133531 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.029 local terms energy: -150.564277 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.072 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -556.661861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938832 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.003 local terms energy: -148.568497 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -558.665039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345500 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.006 local terms energy: -143.189034 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -548.499440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.837903 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.003 local terms energy: -130.381946 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -470.666096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.666096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.861210 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -129.222 Base-Backbone interact. energy: 1.387 local terms energy: -122.441541 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -609.675839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.727812 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.023 local terms energy: -172.423892 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -51.250 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -596.052188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384962 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.005 local terms energy: -160.633606 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.206 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: 481 Temperature: 1.000000 Total energy: -598.718312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792090 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.000 local terms energy: -162.120794 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.641 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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -584.841721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082938 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.000 local terms energy: -154.069085 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.664 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -582.068325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.422553 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.042 local terms energy: -158.525673 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -573.322652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489074 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.001 local terms energy: -145.600168 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -574.209564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.209564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508038 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.006 local terms energy: -154.362245 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -561.568748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323406 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -161.688 Base-Backbone interact. energy: 0.586 local terms energy: -150.100036 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -556.870471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.389659 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.015 local terms energy: -150.655682 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -483.951198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.951198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.553318 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.267 local terms energy: -126.960287 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -604.133554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515862 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.004 local terms energy: -160.616882 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -607.637490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218692 (E_RNA) where: Base-Base interactions energy: -448.040 where: short stacking energy: -176.974 Base-Backbone interact. energy: -0.001 local terms energy: -160.177556 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -48.933 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.501772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790120 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.002 local terms energy: -167.710260 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.742 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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -587.492168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.004482 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.007 local terms energy: -156.904883 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -576.064094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150991 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.000 local terms energy: -143.523606 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.347 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -573.816387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.165317 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.282 local terms energy: -153.507415 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -572.358521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972143 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.005 local terms energy: -158.496923 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -562.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.950685 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.125 local terms energy: -146.746234 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -564.739037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068924 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.003 local terms energy: -141.598226 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -48.182 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -481.320904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.320904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.049305 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -135.274 Base-Backbone interact. energy: 4.002 local terms energy: -113.103917 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -600.663604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.663604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083556 (E_RNA) where: Base-Base interactions energy: -450.064 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.014 local terms energy: -151.005519 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -599.903361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037053 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.001 local terms energy: -163.274620 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -607.035712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217986 (E_RNA) where: Base-Base interactions energy: -449.348 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.001 local terms energy: -158.144658 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -574.676632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.676632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886344 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.160 local terms energy: -147.073819 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -47.870 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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -578.459164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.459164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566887 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.000 local terms energy: -151.122306 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -570.426255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765184 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.005 local terms energy: -146.142870 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -51.676 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: 483 Temperature: 1.200000 Total energy: -567.813483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937014 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.001 local terms energy: -156.179130 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -572.994408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271216 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.181 local terms energy: -153.591641 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -554.079701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401150 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -155.860 Base-Backbone interact. energy: 3.488 local terms energy: -147.510833 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -46.699 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -495.550499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.248208 (E_RNA) where: Base-Base interactions energy: -381.029 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.839 local terms energy: -114.379392 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -36.591 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -610.605794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615805 (E_RNA) where: Base-Base interactions energy: -448.278 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.001 local terms energy: -162.336821 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -599.168563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.168563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.510841 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.012 local terms energy: -154.462403 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -597.704096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955736 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.000 local terms energy: -163.908751 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -52.361 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: 484 Temperature: 1.050000 Total energy: -582.773750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.773750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.060253 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.211 local terms energy: -146.389180 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.188 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -579.795524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976992 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.165 local terms energy: -153.267660 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -571.754148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972964 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -145.508282 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -560.112764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.502866 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.576 local terms energy: -146.068945 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -558.629795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989869 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.588 local terms energy: -144.918044 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -500.240732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.321594 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -132.459 Base-Backbone interact. energy: 0.197 local terms energy: -139.307498 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -563.261466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507901 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.003 local terms energy: -141.998057 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -48.706 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -614.956069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.956069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.227850 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.576 local terms energy: -165.027565 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.250 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: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -609.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144931 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.000 local terms energy: -173.060892 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -52.455 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -594.472777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936183 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.002 local terms energy: -157.191520 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.741 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -589.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833681 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.002 local terms energy: -156.684559 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.084 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: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -575.337252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654229 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.006 local terms energy: -150.556024 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -568.529814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787155 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.122 local terms energy: -148.632512 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -45.034 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: 485 Temperature: 1.200000 Total energy: -572.498618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.498618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753872 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.006 local terms energy: -148.074121 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -562.359959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641612 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.004 local terms energy: -141.280950 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -517.491711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.491711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.528968 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.011 local terms energy: -130.526748 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -557.586378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126894 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.007 local terms energy: -136.181476 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -49.663 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -614.074151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.074151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.225504 (E_RNA) where: Base-Base interactions energy: -445.066 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.004 local terms energy: -169.155748 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.628 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -596.837838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102363 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.124 local terms energy: -166.803330 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -600.267395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.267395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414046 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -175.837 Base-Backbone interact. energy: -0.067 local terms energy: -159.751558 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.857 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -598.705701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987971 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -166.974886 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.511 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: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -574.659125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.659125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738379 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.003 local terms energy: -156.992569 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -571.751678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.751678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292169 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.000 local terms energy: -149.991271 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.087 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -570.637216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.637216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950841 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.015 local terms energy: -150.511750 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.899 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -559.495072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955813 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.042 local terms energy: -136.927362 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -49.614 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: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -552.937379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167508 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.000 local terms energy: -145.587103 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.324 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -490.939509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.939509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601451 (E_RNA) where: Base-Base interactions energy: -352.728 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.684 local terms energy: -141.188889 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -613.836540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.836540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.856676 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -175.683992 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -52.771 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -594.113224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454244 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -155.266754 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.556 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: 487 Temperature: 1.000000 Total energy: -595.080735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179228 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.002 local terms energy: -150.241846 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.369 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: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -589.546745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.546745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871544 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.009 local terms energy: -156.510573 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -574.130280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440739 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.122 local terms energy: -150.741292 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -580.132448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.302370 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.239 local terms energy: -150.359883 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -51.757 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -561.707435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973352 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.240 local terms energy: -139.729136 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -556.210394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.210394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467341 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.001 local terms energy: -141.993842 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -550.000001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936369 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.004 local terms energy: -139.334695 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -513.799198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.799198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.043397 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.207 local terms energy: -126.575149 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -606.387482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553946 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.008 local terms energy: -166.385233 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.687 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: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -602.566614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.136150 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.005 local terms energy: -169.193984 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.591 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: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -595.025132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192172 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.003 local terms energy: -161.297483 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -594.220296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.220296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595045 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.002 local terms energy: -154.222706 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.091 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -579.751647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026529 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.290 local terms energy: -158.768875 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.388 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -554.254917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.254917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.585095 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.021 local terms energy: -140.268503 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -565.939388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.939388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158035 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.010 local terms energy: -138.749576 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.016 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -565.990177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218207 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.012 local terms energy: -146.632412 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.492 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -565.738408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281380 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.005 local terms energy: -142.842769 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -547.643368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.643368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140560 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.224 local terms energy: -146.015438 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -608.066843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389784 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.001 local terms energy: -165.343125 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -595.577827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.577827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705392 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.001 local terms energy: -161.662525 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -48.512 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -588.997444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150945 (E_RNA) where: Base-Base interactions energy: -441.225 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -147.925436 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -51.547 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -582.580178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.580178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794179 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.135 local terms energy: -153.602405 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.119 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -587.242303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734786 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.242 local terms energy: -161.923955 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -572.021325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267963 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.239 local terms energy: -143.263929 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -552.905145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268047 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.004 local terms energy: -143.511824 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -46.487 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: 489 Temperature: 1.250000 Total energy: -563.501803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.174764 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -165.339 Base-Backbone interact. energy: 0.176 local terms energy: -144.981939 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -558.089618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.225074 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.010 local terms energy: -147.566331 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -49.441 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -545.738104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120861 (E_RNA) where: Base-Base interactions energy: -403.139 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.418 local terms energy: -142.564053 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -46.541 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) out arg RESULTS//1/H61-edd05807_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -597.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569053 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.003 local terms energy: -157.152398 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -596.614002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.802335 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.006 local terms energy: -161.737949 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -587.879826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299288 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.298 local terms energy: -146.223286 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.132 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -585.538513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.538513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577007 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.002 local terms energy: -152.155557 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -584.505442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687763 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.003 local terms energy: -163.598360 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.953 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -584.263325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698628 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.000 local terms energy: -159.409598 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -574.494660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589493 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.005 local terms energy: -149.789941 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -541.250970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.715869 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.025 local terms energy: -137.937929 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -46.321 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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -551.878072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.878072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.037351 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.002 local terms energy: -142.169572 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -540.817856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.817856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369062 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.016 local terms energy: -155.170261 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.158 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -609.242203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.456429 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.000 local terms energy: -167.801678 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -605.029794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058280 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.002 local terms energy: -168.948281 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.146 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -595.507781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.507781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815879 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.000 local terms energy: -162.996316 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -583.807254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197084 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.212 local terms energy: -155.963060 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -576.099362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484541 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.003 local terms energy: -151.124415 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -575.457568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797653 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.005 local terms energy: -152.057198 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.680 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -561.883032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310785 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.090 local terms energy: -142.235803 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -561.499223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656942 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.001 local terms energy: -144.022186 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -556.764446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.764446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909499 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.005 local terms energy: -139.695691 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -541.318653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.318653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467650 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -159.727 Base-Backbone interact. energy: 0.012 local terms energy: -128.323668 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)